![CAS 167820-10-2 1H-Indole-2-carboxamide, N-[(3R)-1-(2-fluorophenyl)-3,4,6,7-tetrahydro-4-oxopyrrolo[3,2,1-jk][1,4]benzodiazepin-3-yl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/167820-10-2.gif)
CAS RN: 167820-10-2
1H-Indole-2-carboxamide, N-[(3R)-1-(2-fluorophenyl)-3,4,6,7-tetrahydro-4-oxopyrrolo[3,2,1-jk][1,4]benzodiazepin-3-yl]-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260605 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS167820-10-2
- Purity/Analytical Methods: >99.0%
167820-10-2 / N-[(11R)-9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]-1H-indole-2-carboxamide
Basic Information
CAS
167820-10-2
Multi CAS
No
Molecular Formula
C26H19FN4O2
Molecular Weight
438.500000
Exact Mass
438.149204
SMILES
C1CN2C(=O)[C@@H](N=C(C3=CC=CC1=C32)C4=CC=CC=C4F)NC(=O)C5=CC6=CC=CC=C6N5
InChI
InChI=1S/C26H19FN4O2/c27-19-10-3-2-8-17(19)22-18-9-5-7-15-12-13-31(23(15)18)26(33)24(29-22)30-25(32)21-14-16-6-1-4-11-20(16)28-21/h1-11,14,24,28H,12-13H2,(H,30,32)/t24-/m0/s1
InChIKey
WKJDXKWFGJWGAS-DEOSSOPVSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
21
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
124.09
TPSA
77.56
LogP / Solubility
WLOGP
3.8
MLOGP
3.38
XLogP3
4.3
Consensus LogP
3.83
Log S (ESOL)
-5.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.03
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)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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