N-[(3R)-3-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinoline-6-carboxamide

C22H23ClFN3O3 — CID 90003011

IUPACN-[(3R)-3-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinoline-6-carboxamide
SMILESC[C@@H](CO)Nc1cc2cc(C(=O)NCC[C@@H](O)c3ccc(Cl)c(F)c3)ccc2cn1
InChIInChI=1S/C22H23ClFN3O3/c1-13(12-28)27-21-10-17-8-15(2-3-16(17)11-26-21)22(30)25-7-6-20(29)14-4-5-18(23)19(24)9-14/h2-5,8-11,13,20,28-29H,6-7,12H2,1H3,(H,25,30)(H,26,27)/t13-,20+/m0/s1
InChIKeyBBNQRTKVSCLHFA-RNODOKPDSA-N
MW431.90 g/mol
LogP3.67
Rot. Bonds8

About N-[(3R)-3-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinoline-6-carboxamide

N-[(3R)-3-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinoline-6-carboxamide (PubChem CID 90003011) has the molecular formula C22H23ClFN3O3 and a molecular weight of 431.90 g/mol. Its IUPAC name is N-[(3R)-3-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(3R)-3-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinoline-6-carboxamide
PubChem CID90003011
Molecular FormulaC22H23ClFN3O3
Molecular Weight431.90 g/mol
Exact Mass431.14
IUPAC NameN-[(3R)-3-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinoline-6-carboxamide
SMILESC[C@@H](CO)Nc1cc2cc(C(=O)NCC[C@@H](O)c3ccc(Cl)c(F)c3)ccc2cn1
InChIInChI=1S/C22H23ClFN3O3/c1-13(12-28)27-21-10-17-8-15(2-3-16(17)11-26-21)22(30)25-7-6-20(29)14-4-5-18(23)19(24)9-14/h2-5,8-11,13,20,28-29H,6-7,12H2,1H3,(H,25,30)(H,26,27)/t13-,20+/m0/s1
InChIKeyBBNQRTKVSCLHFA-RNODOKPDSA-N
XLogP3.67
TPSA94.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(3R)-3-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinoline-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(4-chloro-3-fluorophenyl)-2-hydroxypropyl]-3-(2-hydroxyethylamino)isoquinoline-6-carboxamide
CID 144584465
(3S)-3-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-[3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinolin-6-yl]butan-1-one
CID 153100848
6-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-N-prop-2-ynylpyridine-3-carboxamide
CID 133430962
4-chloro-3-fluoro-N-(3-hydroxy-2-methylpropyl)benzamide
CID 103876641
(1S)-1-(4-chloro-3-fluorophenyl)propane-1,3-diol
CID 86696659
4-chloro-3-fluoro-N-[2-(2-hydroxypropylamino)ethyl]benzamide
CID 107990807
N-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-ethylpyrazole-4-carboxamide
CID 75394518
(1S)-1-(4-chloro-3-fluorophenyl)ethane-1,2-diol
CID 97286939
4-chloro-3-fluoro-N-(4-hydroxy-2-methylbutyl)benzamide
CID 103876642
4-chloro-3-fluoro-N-(2-methylpropyl)benzamide
CID 103875490
N-(3-amino-3-phenylpropyl)-4-chloro-3-fluorobenzamide
CID 107990677
N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-[(2-methyl-4-pyridinyl)amino]isoquinoline-6-carboxamide
CID 73335938

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinoline-6-carboxamide?
The IUPAC name of N-[(3R)-3-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinoline-6-carboxamide (CID 90003011) is N-[(3R)-3-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinoline-6-carboxamide.
What is the SMILES notation for N-[(3R)-3-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinoline-6-carboxamide?
The canonical SMILES for N-[(3R)-3-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinoline-6-carboxamide is C[C@@H](CO)Nc1cc2cc(C(=O)NCC[C@@H](O)c3ccc(Cl)c(F)c3)ccc2cn1.
What is the InChIKey of N-[(3R)-3-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinoline-6-carboxamide?
The InChIKey is BBNQRTKVSCLHFA-RNODOKPDSA-N. The full InChI is InChI=1S/C22H23ClFN3O3/c1-13(12-28)27-21-10-17-8-15(2-3-16(17)11-26-21)22(30)25-7-6-20(29)14-4-5-18(23)19(24)9-14/h2-5,8-11,13,20,28-29H,6-7,12H2,1H3,(H,25,30)(H,26,27)/t13-,20+/m0/s1.
What are the key properties of N-[(3R)-3-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinoline-6-carboxamide?
N-[(3R)-3-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinoline-6-carboxamide has a molecular weight of 431.90 g/mol, XLogP of 3.67, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinoline-6-carboxamide is sourced from PubChem (CID 90003011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).