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CAS 1521197-43-2 2-chloro-11-cyclopentyl-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one molecular structure lightbox
CAS RN: 1521197-43-2

2-chloro-11-cyclopentyl-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250227 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1521197-43-2
  • Purity/Analytical Methods: >99.0%
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1521197-43-2 / 2-chloro-11-cyclopentyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

Standard CAS: 1521197-43-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1521197-43-2
Multi CAS
No
Molecular Formula
C16H15ClN4O
Molecular Weight
314.770000
Exact Mass
314.093439
SMILES
C1CCC(C1)N2C3=CC=CC=C3C(=O)NC4=CN=C(N=C42)Cl
InChI
InChI=1S/C16H15ClN4O/c17-16-18-9-12-14(20-16)21(10-5-1-2-6-10)13-8-4-3-7-11(13)15(22)19-12/h3-4,7-10H,1-2,5-6H2,(H,19,22)
InChIKey
WXQUOJFYZDJTSU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
85.83
TPSA
58.12

LogP / Solubility

WLOGP
3.78
MLOGP
3.34
XLogP3
3.4
Consensus LogP
3.51
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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