![CAS 1092695-14-1 N-[(1R,7R)-9,9-Dimethyl-2,2,6,6-tetraphenyl-3,5,8,10-tetraoxa-4-phosphabicyclo[5.3.0]decan-4-yl]dibenzo[b,f]azepine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1092695-14-1.gif)
CAS RN: 1092695-14-1
N-[(1R,7R)-9,9-Dimethyl-2,2,6,6-tetraphenyl-3,5,8,10-tetraoxa-4-phosphabicyclo[5.3.0]decan-4-yl]dibenzo[b,f]azepine
Product Availability
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7 package records6 with current stock2 grade groups
- Product code: starshine_CAS1092695-14-1
- Purity/Analytical Methods: >99.0%
1092695-14-1 / 11-[(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]benzo[b][1]benzazepine
5-((3aR,8aR)-2,2-Dimethyl-4,4,8,8-tetraphenyltetrahydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl)-5H-dibenzo[b,f]azepine | 5-[(3aR,8aR)-Tetrahydro-2,2-dimethyl-4,4,8,8-tetraphenyl-1,3-dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]-5H-dibenz[b,f]azepine | MFCD22417198
Basic Information
CAS
1092695-14-1
Multi CAS
Yes
Molecular Formula
C45H38NO4P
Molecular Weight
687.800000
Exact Mass
687.253846
SMILES
CC1(O[C@@H]2[C@@H](O1)C(OP(OC2(C3=CC=CC=C3)C4=CC=CC=C4)N5C6=CC=CC=C6C=CC7=CC=CC=C75)(C8=CC=CC=C8)C9=CC=CC=C9)C
InChI
InChI=1S/C45H38NO4P/c1-43(2)47-41-42(48-43)45(37-25-11-5-12-26-37,38-27-13-6-14-28-38)50-51(49-44(41,35-21-7-3-8-22-35)36-23-9-4-10-24-36)46-39-29-17-15-19-33(39)31-32-34-20-16-18-30-40(34)46/h3-32,41-42H,1-2H3/t41-,42-/m1/s1
InChIKey
LJUJDGCREBDENF-NCRNUEESSA-N
Synonyms
5-((3aR,8aR)-2,2-Dimethyl-4,4,8,8-tetraphenyltetrahydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl)-5H-dibenzo[b,f]azepine
5-[(3aR,8aR)-Tetrahydro-2,2-dimethyl-4,4,8,8-tetraphenyl-1,3-dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]-5H-dibenz[b,f]azepine
MFCD22417198
11-[(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]benzo[b][1]benzazepine
C45H38NO4P
Computed Properties
Structural Parameters
Heavy atom count
51
Aromatic heavy atom count
36
Fraction Csp3
0.16
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
204.19
TPSA
40.16
LogP / Solubility
WLOGP
10.99
MLOGP
9.73
XLogP3
10.2
Consensus LogP
10.31
Log S (ESOL)
-11.22
Class (ESOL)
Insoluble
Log S (Ali)
-13.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.85
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.89
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8
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