5-[(4-fluoro-2-phenylbenzoyl)amino]-2-(5-hydroxy-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid

C32H27FN2O5 — CID 142567425

IUPAC5-[(4-fluoro-2-phenylbenzoyl)amino]-2-(5-hydroxy-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid
SMILESCc1ccc2c(c1)C(O)CCCN2C(=O)c1ccc(NC(=O)c2ccc(F)cc2-c2ccccc2)cc1C(=O)O
InChIInChI=1S/C32H27FN2O5/c1-19-9-14-28-27(16-19)29(36)8-5-15-35(28)31(38)24-13-11-22(18-26(24)32(39)40)34-30(37)23-12-10-21(33)17-25(23)20-6-3-2-4-7-20/h2-4,6-7,9-14,16-18,29,36H,5,8,15H2,1H3,(H,34,37)(H,39,40)
InChIKeyJGBSGLDIGJMWBQ-UHFFFAOYSA-N
MW538.58 g/mol
LogP6.23
Rot. Bonds5

About 5-[(4-fluoro-2-phenylbenzoyl)amino]-2-(5-hydroxy-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid

5-[(4-fluoro-2-phenylbenzoyl)amino]-2-(5-hydroxy-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid (PubChem CID 142567425) has the molecular formula C32H27FN2O5 and a molecular weight of 538.58 g/mol. Its IUPAC name is 5-[(4-fluoro-2-phenylbenzoyl)amino]-2-(5-hydroxy-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name5-[(4-fluoro-2-phenylbenzoyl)amino]-2-(5-hydroxy-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid
PubChem CID142567425
Molecular FormulaC32H27FN2O5
Molecular Weight538.58 g/mol
Exact Mass538.19
IUPAC Name5-[(4-fluoro-2-phenylbenzoyl)amino]-2-(5-hydroxy-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid
SMILESCc1ccc2c(c1)C(O)CCCN2C(=O)c1ccc(NC(=O)c2ccc(F)cc2-c2ccccc2)cc1C(=O)O
InChIInChI=1S/C32H27FN2O5/c1-19-9-14-28-27(16-19)29(36)8-5-15-35(28)31(38)24-13-11-22(18-26(24)32(39)40)34-30(37)23-12-10-21(33)17-25(23)20-6-3-2-4-7-20/h2-4,6-7,9-14,16-18,29,36H,5,8,15H2,1H3,(H,34,37)(H,39,40)
InChIKeyJGBSGLDIGJMWBQ-UHFFFAOYSA-N
XLogP6.23
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.58
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-5-[(2-methylbenzoyl)amino]benzoic acid
CID 142567447
N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methylphenyl]benzamide
CID 71767691
N-[4-[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 176507654
1-(5-benzamidopyridine-2-carbonyl)-7-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-olate
CID 163929394
2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carbonyl)-5-[(2-phenylbenzoyl)amino]benzoic acid
CID 142567405
N-[4-[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide;N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide;N-[4-(2-methyl-4,5-dihydro-3H-pyrrolo[3,2-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide
CID 161018897
N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide;[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] dihydrogen phosphate;methane;phosphoryl trichloride
CID 161457042
N-[3-chloro-4-(5-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 19608046
N-[4-[5-(cyclopropylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 139635096
N-[4-[5-[ethyl(methyl)amino]-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 70064160
N-(1-benzoyl-2,3-dihydroindol-5-yl)-2-ethyl-4-fluorobenzamide
CID 175211818
2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-fluorophenyl]benzamide
CID 19608246

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-2-phenylbenzoyl)amino]-2-(5-hydroxy-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid?
The IUPAC name of 5-[(4-fluoro-2-phenylbenzoyl)amino]-2-(5-hydroxy-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid (CID 142567425) is 5-[(4-fluoro-2-phenylbenzoyl)amino]-2-(5-hydroxy-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid.
What is the SMILES notation for 5-[(4-fluoro-2-phenylbenzoyl)amino]-2-(5-hydroxy-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid?
The canonical SMILES for 5-[(4-fluoro-2-phenylbenzoyl)amino]-2-(5-hydroxy-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid is Cc1ccc2c(c1)C(O)CCCN2C(=O)c1ccc(NC(=O)c2ccc(F)cc2-c2ccccc2)cc1C(=O)O.
What is the InChIKey of 5-[(4-fluoro-2-phenylbenzoyl)amino]-2-(5-hydroxy-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid?
The InChIKey is JGBSGLDIGJMWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN2O5/c1-19-9-14-28-27(16-19)29(36)8-5-15-35(28)31(38)24-13-11-22(18-26(24)32(39)40)34-30(37)23-12-10-21(33)17-25(23)20-6-3-2-4-7-20/h2-4,6-7,9-14,16-18,29,36H,5,8,15H2,1H3,(H,34,37)(H,39,40).
What are the key properties of 5-[(4-fluoro-2-phenylbenzoyl)amino]-2-(5-hydroxy-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid?
5-[(4-fluoro-2-phenylbenzoyl)amino]-2-(5-hydroxy-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid has a molecular weight of 538.58 g/mol, XLogP of 6.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-2-phenylbenzoyl)amino]-2-(5-hydroxy-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoic acid is sourced from PubChem (CID 142567425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).