![CAS 2369979-67-7 5H-Dibenzo[b,e][1,4]diazepine, 8-chloro-11-(4-ethyl-1-piperazinyl)-1-fluoro- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2369979-67-7.gif)
CAS RN: 2369979-67-7
5H-Dibenzo[b,e][1,4]diazepine, 8-chloro-11-(4-ethyl-1-piperazinyl)-1-fluoro-
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS2369979-67-7
- Purity/Analytical Methods: >99.0%
2369979-67-7 / 3-chloro-6-(4-ethylpiperazin-1-yl)-7-fluoro-11H-benzo[b][1,4]benzodiazepine
Basic Information
CAS
2369979-67-7
Multi CAS
No
Molecular Formula
C19H20ClFN4
Molecular Weight
358.800000
Exact Mass
358.136053
SMILES
CCN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=C2C(=CC=C4)F
InChI
InChI=1S/C19H20ClFN4/c1-2-24-8-10-25(11-9-24)19-18-14(21)4-3-5-16(18)22-15-7-6-13(20)12-17(15)23-19/h3-7,12,22H,2,8-11H2,1H3
InChIKey
NZMZJNNWMSYDNX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
101.02
TPSA
30.87
LogP / Solubility
WLOGP
4.25
MLOGP
3.76
XLogP3
3.5
Consensus LogP
3.84
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.64
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
Yes
Log Kp (skin permeation)
-1.89
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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