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CAS 4929-23-1 6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one, 9-chloro-5,11-dihydro-5-propyl- molecular structure lightbox
CAS RN: 4929-23-1

6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one, 9-chloro-5,11-dihydro-5-propyl-

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251224 1mg In stock Shanghai Inquiry
  • Product code: starshine_CAS4929-23-1
  • Purity/Analytical Methods: >99.0%
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4929-23-1 / 9-chloro-5-propyl-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one

Standard CAS: 4929-23-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4929-23-1
Multi CAS
No
Molecular Formula
C15H14CLN3O
Molecular Weight
287.740000
Exact Mass
287.082540
InChI
InChI=1S/C15H14ClN3O/c1-2-8-19-13-4-3-7-17-14(13)18-12-9-10(16)5-6-11(12)15(19)20/h3-7,9H,2,8H2,1H3,(H,17,18)
InChIKey
QTCZUCSALXBZQR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
80.94
TPSA
45.23

LogP / Solubility

WLOGP
3.85
MLOGP
3.4
XLogP3
3.3
Consensus LogP
3.52
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.7
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
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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