CAS RN: 1189446-39-6
N-BENZYL-DIBENZAZEPINONE-D4
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.20251203 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1189446-39-6
- Purity/Analytical Methods: >99.0%
1189446-39-6 / 11-benzyl-1,2,3,4-tetradeuterio-5H-benzo[b][1]benzazepin-6-one
N-Benzyl-dibenzazepinone-d4 | 11-benzyl-1,2,3,4-tetradeuterio-5H-benzo[b][1]benzazepin-6-one
Basic Information
CAS
1189446-39-6
Multi CAS
Yes
Molecular Formula
C21H17NO
Molecular Weight
303.400000
Exact Mass
303.156121
SMILES
[2H]C1=C(C(=C2C(=C1[2H])CC(=O)C3=CC=CC=C3N2CC4=CC=CC=C4)[2H])[2H]
InChI
InChI=1S/C21H17NO/c23-21-14-17-10-4-6-12-19(17)22(15-16-8-2-1-3-9-16)20-13-7-5-11-18(20)21/h1-13H,14-15H2/i4D,6D,10D,12D
InChIKey
HPCYLTILMWPHLP-YSQBAEGASA-N
Synonyms
N-Benzyl-dibenzazepinone-d4
11-benzyl-1,2,3,4-tetradeuterio-5H-benzo[b][1]benzazepin-6-one
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
18
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
93.2
TPSA
20.31
LogP / Solubility
WLOGP
4.76
MLOGP
4.2
XLogP3
4.5
Consensus LogP
4.49
Log S (ESOL)
-5.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.8
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)
-1.16
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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