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CAS 1396777-60-8 4,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one molecular structure lightbox
CAS RN: 1396777-60-8

4,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one

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1396777-60-8 / 4,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one

4,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one | 4,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1(2H)-one | 1(2H)-Isoquinolinone, 3,4-dihydro-4,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-

Standard CAS: 1396777-60-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1396777-60-8
Multi CAS
No
Molecular Formula
BC17H24NO3
Molecular Weight
301.200000
Exact Mass
301.184924
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C(=O)NCC3(C)C
InChI
InChI=1S/C17H24BNO3/c1-15(2)10-19-14(20)12-8-7-11(9-13(12)15)18-21-16(3,4)17(5,6)22-18/h7-9H,10H2,1-6H3,(H,19,20)
InChIKey
VPTCMQYFTOZYSE-UHFFFAOYSA-N
Synonyms
4,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one 4,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1(2H)-one 1(2H)-Isoquinolinone, 3,4-dihydro-4,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- SCHEMBL12078315 SCHEMBL30926385

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
87.52
TPSA
47.56

LogP / Solubility

WLOGP
2.01
MLOGP
1.78
XLogP3
2.01
Consensus LogP
1.93
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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