![CAS 629664-81-9 3-(3,4-Difluorobenzoyl)-1,2,3,6-tetrahydro-1,1-dimethylazepino[4,5-b]indole-5-carboxylic acid 1-methylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/629664-81-9.gif)
CAS RN: 629664-81-9
3-(3,4-Difluorobenzoyl)-1,2,3,6-tetrahydro-1,1-dimethylazepino[4,5-b]indole-5-carboxylic acid 1-methylethyl ester
Product Availability
Choose a grade to view its available package options.
5 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260630 | 1mg / 5mg / 10mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS629664-81-9
- Purity/Analytical Methods: >99.0%
629664-81-9 / propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
Basic Information
CAS
629664-81-9
Multi CAS
No
Molecular Formula
C25F2H24N2O3
Molecular Weight
438.500000
Exact Mass
438.175499
InChI
InChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3
InChIKey
INASOKQDNHHMRE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
15
Fraction Csp3
0.28
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
117.92
TPSA
62.4
LogP / Solubility
WLOGP
5.17
MLOGP
4.58
XLogP3
5.1
Consensus LogP
4.95
Log S (ESOL)
-5.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.16
Class (SILICOS-IT)
Insoluble
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)
-1.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Customers Also Viewed
-
-
1-[[3-(TRIFLUOROMETHYL)PHENYL]SULFONYL]PIPERIDINE-4-CARBOXYLIC ACID
- CAS RN: 630049-57-9
- Product Code: SSC-172480
-
Neoprzewaquine A
- CAS RN: 630057-39-5
- Product Code: starshine_CAS630057-39-5
- Purity/Analytical method: >99.0%
-
-
-
1H-Benzimidazole-2-ethanamine,5-methyl-(9CI)
- CAS RN: 630091-54-2
- Product Code: SSC-172487
![CAS 630049-57-9 1-[[3-(TRIFLUOROMETHYL)PHENYL]SULFONYL]PIPERIDINE-4-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB2417385.gif)
