![CAS 82408-04-6 3,3-DIMETHYL-11-(4-NITROPHENYL)-2,3,4,5,10,11-HEXAHYDRO-1H-DIBENZO[B,E][1,4]DIAZEPIN-1-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB0705624.gif)
CAS RN: 82408-04-6
3,3-DIMETHYL-11-(4-NITROPHENYL)-2,3,4,5,10,11-HEXAHYDRO-1H-DIBENZO[B,E][1,4]DIAZEPIN-1-ONE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250527 | 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS82408-04-6
- Purity/Analytical Methods: >99.0%
82408-04-6 / 9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
Basic Information
CAS
82408-04-6
Multi CAS
Yes
Molecular Formula
C21H21N3O3
Molecular Weight
363.400000
Exact Mass
363.158292
InChI
InChI=1S/C21H21N3O3/c1-21(2)11-17-19(18(25)12-21)20(13-7-9-14(10-8-13)24(26)27)23-16-6-4-3-5-15(16)22-17/h3-10,20,22-23H,11-12H2,1-2H3
InChIKey
UGGUUWQHYLAINX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
104.57
TPSA
84.27
LogP / Solubility
WLOGP
4.82
MLOGP
4.26
XLogP3
4.1
Consensus LogP
4.39
Log S (ESOL)
-5.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.26
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-1.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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