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CAS 1207473-29-7 [((R)-DTBSIPHOX)Ir(COD)]BArF molecular structure lightbox
CAS RN: 1207473-29-7

[((R)-DTBSIPHOX)Ir(COD)]BArF

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  • Product code: starshine_CAS1207473-29-7
  • Purity/Analytical Methods: >99.0%
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1207473-29-7 / 4-(1,3-benzodioxole-5-carbonyl)-7-benzyl-5-(furan-2-yl)-8,8-dimethyl-1,2,3,5-tetrahydropyrrolo[3,4-e][1,4]diazepin-6-one;bis(4-benzoyl-7-benzyl-5-(furan-2-yl)-8,8-dimethyl-1,2,3,5-tetrahydropyrrolo[3,4-e][1,4]diazepin-6-one);7-benzyl-4-(cyclohexanecarbonyl)-8,8-dimethyl-5-propan-2-yl-1,2,3,5-tetrahydropyrrolo[3,4-e][1,4]diazepin-6-one;7-benzyl-4-(cyclopentanecarbonyl)-5-(furan-2-yl)-8,8-dimethyl-1,2,3,5-tetrahydropyrrolo[3,4-e][1,4]diazepin-6-one;7-benzyl-5-(furan-2-yl)-8,8-dimethyl-4-(4-methylbenzoyl)-1,2,3,5-tetrahydropyrrolo[3,4-e][1,4]diazepin-6-one;7-benzyl-5-(furan-2-yl)-8,8-dimethyl-4-(2-phenylacetyl)-1,2,3,5-tetrahydropyrrolo[3,4-e][1,4]diazepin-6-one

DA-61063

Standard CAS: 1207473-29-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1207473-29-7
Multi CAS
No
Molecular Formula
C190H207N21O22
Molecular Weight
3137.000000
Exact Mass
3136.579167
SMILES
CC1=CC=C(C=C1)C(=O)N2CCNC3=C(C2C4=CC=CO4)C(=O)N(C3(C)C)CC5=CC=CC=C5.CC(C)C1C2=C(C(N(C2=O)CC3=CC=CC=C3)(C)C)NCCN1C(=O)C4CCCCC4.CC1(C2=C(C(N(CCN2)C(=O)CC3=CC=CC=C3)C4=CC=CO4)C(=O)N1CC5=CC=CC=C5)C.CC1(C2=C(C(N(CCN2)C(=O)C3CCCC3)C4=CC=CO4)C(=O)N1CC5=CC=CC=C5)C.CC1(C2=C(C(N(CCN2)C(=O)C3=CC=CC=C3)C4=CC=CO4)C(=O)N1CC5=CC=CC=C5)C.CC1(C2=C(C(N(CCN2)C(=O)C3=CC=CC=C3)C4=CC=CO4)C(=O)N1CC5=CC=CC=C5)C.CC1(C2=C(C(N(CCN2)C(=O)C3=CC4=C(C=C3)OCO4)C5=CC=CO5)C(=O)N1CC6=CC=CC=C6)C
InChI
InChI=1S/C28H27N3O5.2C28H29N3O3.2C27H27N3O3.C26H31N3O3.C26H37N3O2/c1-28(2)25-23(27(33)31(28)16-18-7-4-3-5-8-18)24(21-9-6-14-34-21)30(13-12-29-25)26(32)19-10-11-20-22(15-19)36-17-35-20;1-19-11-13-21(14-12-19)26(32)30-16-15-29-25-23(24(30)22-10-7-17-34-22)27(33)31(28(25,2)3)18-20-8-5-4-6-9-20;1-28(2)26-24(27(33)31(28)19-21-12-7-4-8-13-21)25(22-14-9-17-34-22)30(16-15-29-26)23(32)18-20-10-5-3-6-11-20;2*1-27(2)24-22(26(32)30(27)18-19-10-5-3-6-11-19)23(21-14-9-17-33-21)29(16-15-28-24)25(31)20-12-7-4-8-13-20;1-26(2)23-21(25(31)29(26)17-18-9-4-3-5-10-18)22(20-13-8-16-32-20)28(15-14-27-23)24(30)19-11-6-7-12-19;1-18(2)22-21-23(27-15-16-28(22)24(30)20-13-9-6-10-14-20)26(3,4)29(25(21)31)17-19-11-7-5-8-12-19/h3-11,14-15,24,29H,12-13,16-17H2,1-2H3;4-14,17,24,29H,15-16,18H2,1-3H3;3-14,17,25,29H,15-16,18-19H2,1-2H3;2*3-14,17,23,28H,15-16,18H2,1-2H3;3-5,8-10,13,16,19,22,27H,6-7,11-12,14-15,17H2,1-2H3;5,7-8,11-12,18,20,22,27H,6,9-10,13-17H2,1-4H3
InChIKey
COIOSOPVFHACOV-UHFFFAOYSA-N
Synonyms
DA-61063

Computed Properties

Structural Parameters

Heavy atom count
233
Aromatic heavy atom count
102
Fraction Csp3
0.35
Rotatable bonds
29
H-bond acceptors
29
H-bond donors
7
Molar refractivity
884.61
TPSA
465.85

LogP / Solubility

WLOGP
28.79
MLOGP
25.69
XLogP3
28.79
Consensus LogP
27.76
Log S (ESOL)
-35.84
Class (ESOL)
Insoluble
Log S (Ali)
-46.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-47.42
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.41

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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