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CAS 17270-12-1 2H-1,4-Benzodiazepin-2-one, 7-chloro-1,3-dihydro-5-(4-hydroxyphenyl)- molecular structure lightbox
CAS RN: 17270-12-1

2H-1,4-Benzodiazepin-2-one, 7-chloro-1,3-dihydro-5-(4-hydroxyphenyl)-

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  • Product code: starshine_CAS17270-12-1
  • Purity/Analytical Methods: >99.0%
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17270-12-1 / 7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one

Standard CAS: 17270-12-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17270-12-1
Multi CAS
No
Molecular Formula
C15H11ClN2O2
Molecular Weight
286.710000
Exact Mass
286.050905
SMILES
C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=C(C=C3)O
InChI
InChI=1S/C15H11ClN2O2/c16-10-3-6-13-12(7-10)15(17-8-14(20)18-13)9-1-4-11(19)5-2-9/h1-7,19H,8H2,(H,18,20)
InChIKey
WVHIBVZUJQMFON-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
78.69
TPSA
61.69

LogP / Solubility

WLOGP
2.84
MLOGP
2.51
XLogP3
2.4
Consensus LogP
2.58
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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