2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-4-fluoro-6-methylquinolin-8-yl]ethyl]amino]benzoic acid

C27H24FN3O2 — CID 170174026

IUPAC2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-4-fluoro-6-methylquinolin-8-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3Cc4ccccc4C3)cc(F)c2c1
InChIInChI=1S/C27H24FN3O2/c1-16-11-21(17(2)29-24-10-6-5-9-20(24)27(32)33)26-22(12-16)23(28)13-25(30-26)31-14-18-7-3-4-8-19(18)15-31/h3-13,17,29H,14-15H2,1-2H3,(H,32,33)/t17-/m1/s1
InChIKeyRBYCOCXSOKUTTL-QGZVFWFLSA-N
MW441.51 g/mol
LogP6.07
Rot. Bonds5

About 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-4-fluoro-6-methylquinolin-8-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-4-fluoro-6-methylquinolin-8-yl]ethyl]amino]benzoic acid (PubChem CID 170174026) has the molecular formula C27H24FN3O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-4-fluoro-6-methylquinolin-8-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-4-fluoro-6-methylquinolin-8-yl]ethyl]amino]benzoic acid
PubChem CID170174026
Molecular FormulaC27H24FN3O2
Molecular Weight441.51 g/mol
Exact Mass441.19
IUPAC Name2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-4-fluoro-6-methylquinolin-8-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3Cc4ccccc4C3)cc(F)c2c1
InChIInChI=1S/C27H24FN3O2/c1-16-11-21(17(2)29-24-10-6-5-9-20(24)27(32)33)26-22(12-16)23(28)13-25(30-26)31-14-18-7-3-4-8-19(18)15-31/h3-13,17,29H,14-15H2,1-2H3,(H,32,33)/t17-/m1/s1
InChIKeyRBYCOCXSOKUTTL-QGZVFWFLSA-N
XLogP6.07
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-4-fluoro-6-methylquinolin-8-yl]ethyl]amino]benzoic acid 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

2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methylquinolin-8-yl]ethyl]amino]benzoic acid
CID 170174031
2-[[(1R)-1-(4-cyano-6-methyl-2-piperidin-1-ylquinolin-8-yl)ethyl]amino]benzoic acid
CID 175992682
2-[1-(4-cyano-6-methyl-2-piperidin-1-ylquinolin-8-yl)ethylamino]benzoic acid
CID 175992760
2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753200
2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212672
2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxothiochromen-8-yl]ethylamino]benzoic acid
CID 171520575
2-[1-[3-(4,4-dimethylpiperidin-1-yl)-7-methylquinoxalin-5-yl]ethylamino]benzoic acid
CID 170173709
2-[[(1R)-1-(3,7-dimethyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-5-yl)ethyl]amino]benzoic acid
CID 171839114
2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753388
2-[1-(3,6-dimethyl-4-oxo-2-pyridin-4-ylquinazolin-8-yl)ethylamino]benzoic acid
CID 170753820
2-[1-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 171102922
2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-7-methoxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170173825

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-4-fluoro-6-methylquinolin-8-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-4-fluoro-6-methylquinolin-8-yl]ethyl]amino]benzoic acid (CID 170174026) is 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-4-fluoro-6-methylquinolin-8-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-4-fluoro-6-methylquinolin-8-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-4-fluoro-6-methylquinolin-8-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3Cc4ccccc4C3)cc(F)c2c1.
What is the InChIKey of 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-4-fluoro-6-methylquinolin-8-yl]ethyl]amino]benzoic acid?
The InChIKey is RBYCOCXSOKUTTL-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H24FN3O2/c1-16-11-21(17(2)29-24-10-6-5-9-20(24)27(32)33)26-22(12-16)23(28)13-25(30-26)31-14-18-7-3-4-8-19(18)15-31/h3-13,17,29H,14-15H2,1-2H3,(H,32,33)/t17-/m1/s1.
What are the key properties of 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-4-fluoro-6-methylquinolin-8-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-4-fluoro-6-methylquinolin-8-yl]ethyl]amino]benzoic acid has a molecular weight of 441.51 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-4-fluoro-6-methylquinolin-8-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 170174026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).