2-[2-fluoro-3-[[6-(1-naphthalen-2-ylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid

C36H31FN2O3 — CID 123899971

IUPAC2-[2-fluoro-3-[[6-(1-naphthalen-2-ylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
SMILESCC(NC(=O)c1ccc2c(c1)CCCN2Cc1cccc(-c2ccccc2C(=O)O)c1F)c1ccc2ccccc2c1
InChIInChI=1S/C36H31FN2O3/c1-23(25-16-15-24-8-2-3-9-26(24)20-25)38-35(40)28-17-18-33-27(21-28)11-7-19-39(33)22-29-10-6-14-31(34(29)37)30-12-4-5-13-32(30)36(41)42/h2-6,8-10,12-18,20-21,23H,7,11,19,22H2,1H3,(H,38,40)(H,41,42)
InChIKeyDIDWVUVUJBXFLP-UHFFFAOYSA-N
MW558.65 g/mol
LogP7.79
Rot. Bonds7

About 2-[2-fluoro-3-[[6-(1-naphthalen-2-ylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid

2-[2-fluoro-3-[[6-(1-naphthalen-2-ylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid (PubChem CID 123899971) has the molecular formula C36H31FN2O3 and a molecular weight of 558.65 g/mol. Its IUPAC name is 2-[2-fluoro-3-[[6-(1-naphthalen-2-ylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-fluoro-3-[[6-(1-naphthalen-2-ylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
PubChem CID123899971
Molecular FormulaC36H31FN2O3
Molecular Weight558.65 g/mol
Exact Mass558.23
IUPAC Name2-[2-fluoro-3-[[6-(1-naphthalen-2-ylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
SMILESCC(NC(=O)c1ccc2c(c1)CCCN2Cc1cccc(-c2ccccc2C(=O)O)c1F)c1ccc2ccccc2c1
InChIInChI=1S/C36H31FN2O3/c1-23(25-16-15-24-8-2-3-9-26(24)20-25)38-35(40)28-17-18-33-27(21-28)11-7-19-39(33)22-29-10-6-14-31(34(29)37)30-12-4-5-13-32(30)36(41)42/h2-6,8-10,12-18,20-21,23H,7,11,19,22H2,1H3,(H,38,40)(H,41,42)
InChIKeyDIDWVUVUJBXFLP-UHFFFAOYSA-N
XLogP7.79
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.65
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-fluoro-3-[[6-(1-naphthalen-2-ylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]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-[2-fluoro-3-[[6-(1-phenylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
CID 123383084
tert-butyl 2-[2-fluoro-3-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;methane;(1S)-1-phenylethanamine
CID 157383212
N-[1-(3-fluorophenyl)ethyl]-1-[[4-[2-(methylcarbamoyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 123920403
N-[(3-fluoro-4-methylphenyl)methyl]-1-[[2-fluoro-3-(2-methylphenyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 126499328
2-[4-fluoro-3-[[6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]-3,4-dihydroquinolin-2-yl]methyl]phenyl]benzoic acid
CID 151347802
2-[4-fluoro-5-[[6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid
CID 126499244
2-[4-fluoro-3-[[7-[[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]carbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]benzoic acid
CID 126499523
1-[(2,4-difluorophenyl)methyl]-N-(1-naphthalen-1-ylethyl)-2,3-dihydroindole-5-carboxamide
CID 123844662
2-[3-fluoro-4-[[6-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
CID 126499667
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 43916498
N-[(1R)-1-phenylethyl]naphthalene-2-carboxamide
CID 814202
N-(piperidin-4-ylmethyl)-1-[(2-propan-2-ylphenyl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 134253868

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-3-[[6-(1-naphthalen-2-ylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-fluoro-3-[[6-(1-naphthalen-2-ylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid (CID 123899971) is 2-[2-fluoro-3-[[6-(1-naphthalen-2-ylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-fluoro-3-[[6-(1-naphthalen-2-ylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-fluoro-3-[[6-(1-naphthalen-2-ylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid is CC(NC(=O)c1ccc2c(c1)CCCN2Cc1cccc(-c2ccccc2C(=O)O)c1F)c1ccc2ccccc2c1.
What is the InChIKey of 2-[2-fluoro-3-[[6-(1-naphthalen-2-ylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is DIDWVUVUJBXFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FN2O3/c1-23(25-16-15-24-8-2-3-9-26(24)20-25)38-35(40)28-17-18-33-27(21-28)11-7-19-39(33)22-29-10-6-14-31(34(29)37)30-12-4-5-13-32(30)36(41)42/h2-6,8-10,12-18,20-21,23H,7,11,19,22H2,1H3,(H,38,40)(H,41,42).
What are the key properties of 2-[2-fluoro-3-[[6-(1-naphthalen-2-ylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid?
2-[2-fluoro-3-[[6-(1-naphthalen-2-ylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 558.65 g/mol, XLogP of 7.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-3-[[6-(1-naphthalen-2-ylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 123899971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).