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

C34H32F2N2O3 — CID 126499523

IUPAC2-[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
SMILESCc1ccc([C@H](C)NC(=O)c2ccc3c(c2)CCCN(Cc2cc(-c4ccccc4C(=O)O)ccc2F)C3)cc1F
InChIInChI=1S/C34H32F2N2O3/c1-21-9-10-23(18-32(21)36)22(2)37-33(39)26-11-12-27-19-38(15-5-6-24(27)16-26)20-28-17-25(13-14-31(28)35)29-7-3-4-8-30(29)34(40)41/h3-4,7-14,16-18,22H,5-6,15,19-20H2,1-2H3,(H,37,39)(H,40,41)/t22-/m0/s1
InChIKeyXIVXASPAWVYQTE-QFIPXVFZSA-N
MW554.64 g/mol
LogP7.08
Rot. Bonds7

About 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

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 (PubChem CID 126499523) has the molecular formula C34H32F2N2O3 and a molecular weight of 554.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID126499523
Molecular FormulaC34H32F2N2O3
Molecular Weight554.64 g/mol
Exact Mass554.24
IUPAC Name2-[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
SMILESCc1ccc([C@H](C)NC(=O)c2ccc3c(c2)CCCN(Cc2cc(-c4ccccc4C(=O)O)ccc2F)C3)cc1F
InChIInChI=1S/C34H32F2N2O3/c1-21-9-10-23(18-32(21)36)22(2)37-33(39)26-11-12-27-19-38(15-5-6-24(27)16-26)20-28-17-25(13-14-31(28)35)29-7-3-4-8-30(29)34(40)41/h3-4,7-14,16-18,22H,5-6,15,19-20H2,1-2H3,(H,37,39)(H,40,41)/t22-/m0/s1
InChIKeyXIVXASPAWVYQTE-QFIPXVFZSA-N
XLogP7.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

2-[4-fluoro-3-[[6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]-3,4-dihydroquinolin-2-yl]methyl]phenyl]benzoic acid
CID 151347802
2-[2-fluoro-3-[[6-(1-naphthalen-2-ylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
CID 123899971
2-[2-fluoro-3-[[6-(1-phenylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
CID 123383084
2-[3-fluoro-4-[[6-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
CID 126499667
N-[1-(3-fluorophenyl)ethyl]-1-[[4-[2-(methylcarbamoyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 123920403
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 133188888
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
CID 25493079
carbon dioxide;N-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 161240502
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-methylbenzamide
CID 133191255
N-[1-(3,4-difluorophenyl)ethyl]-4-fluoro-3-methylbenzamide
CID 63213221
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 53279578
2-[4-[[2,3-dimethyl-5-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 53389239

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc([C@H](C)NC(=O)c2ccc3c(c2)CCCN(Cc2cc(-c4ccccc4C(=O)O)ccc2F)C3)cc1F.
What is the InChIKey of 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?
The InChIKey is XIVXASPAWVYQTE-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H32F2N2O3/c1-21-9-10-23(18-32(21)36)22(2)37-33(39)26-11-12-27-19-38(15-5-6-24(27)16-26)20-28-17-25(13-14-31(28)35)29-7-3-4-8-30(29)34(40)41/h3-4,7-14,16-18,22H,5-6,15,19-20H2,1-2H3,(H,37,39)(H,40,41)/t22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 554.64 g/mol, XLogP of 7.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126499523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).