![CAS 1217756-94-9 N-[(3R)-3-(Dimethylamino)-2,3,4,9-tetrahydro-1H-carbazol-6-yl]-4-fluoro-benzamide hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1217756-94-9.gif)
CAS RN: 1217756-94-9
N-[(3R)-3-(Dimethylamino)-2,3,4,9-tetrahydro-1H-carbazol-6-yl]-4-fluoro-benzamide hydrochloride
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: starshine_CAS1217756-94-9
- Purity/Analytical Methods: >99.0%
1217756-94-9 / N-[(6R)-6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide;hydrochloride
Basic Information
CAS
1217756-94-9
Multi CAS
No
Molecular Formula
C21H23ClFN3O
Molecular Weight
387.900000
Exact Mass
387.151368
SMILES
CN(C)[C@@H]1CCC2=C(C1)C3=C(N2)C=CC(=C3)NC(=O)C4=CC=C(C=C4)F.Cl
InChI
InChI=1S/C21H22FN3O.ClH/c1-25(2)16-8-10-20-18(12-16)17-11-15(7-9-19(17)24-20)23-21(26)13-3-5-14(22)6-4-13;/h3-7,9,11,16,24H,8,10,12H2,1-2H3,(H,23,26);1H/t16-;/m1./s1
InChIKey
OKUHLSYESBLBCP-PKLMIRHRSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
109.4
TPSA
48.13
LogP / Solubility
WLOGP
4.4
MLOGP
3.89
XLogP3
4.4
Consensus LogP
4.23
Log S (ESOL)
-5.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.19
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)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
Customers Also Viewed
-
(2R)-2-(2-BROMOPHENYL)PYRROLIDINE
- CAS RN: 1217757-46-4
- Product Code: starshine_CAS1217757-46-4
- Purity/Analytical method: >99.0%
-
(R)-(+)-5′-HYDROXYPHENYL CARVEDILOL
- CAS RN: 1217757-71-5
- Product Code: starshine_CAS1217757-71-5
- Purity/Analytical method: >99.0%
-
-
(S)-4-N-CBZ-2-ETHYLPIPERAZINE-HCl
- CAS RN: 1217764-12-9
- Product Code: starshine_CAS1217764-12-9
- Purity/Analytical method: >99.0%
-
(9H-Fluoren-9-yl)MethOxy]Carbonyl D-2-Fluoro-4-chlorophe
- CAS RN: 1217768-67-6
- Product Code: SSC-024517
-
FMOC-(S)-3-AMINO-3-(6-METHOXY-3-PYRIDYL)-PROPIONIC ACID
- CAS RN: 1217771-73-7
- Product Code: starshine_CAS1217771-73-7
- Purity/Analytical method: >99.0%
![CAS 1217768-67-6 (9H-Fluoren-9-yl)MethOxy]Carbonyl D-2-Fluoro-4-chlorophe molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1217768-67-6.gif)
