methyl 5-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-[(2-methylbenzoyl)amino]benzoate

C27H25ClN2O5 — CID 142567480

IUPACmethyl 5-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-[(2-methylbenzoyl)amino]benzoate
SMILESCOC(=O)c1cc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)ccc1NC(=O)c1ccccc1C
InChIInChI=1S/C27H25ClN2O5/c1-16-6-3-4-7-19(16)25(32)29-22-11-9-17(14-20(22)27(34)35-2)26(33)30-13-5-8-24(31)21-15-18(28)10-12-23(21)30/h3-4,6-7,9-12,14-15,24,31H,5,8,13H2,1-2H3,(H,29,32)
InChIKeyDCAICEUKHCEDJH-UHFFFAOYSA-N
MW492.96 g/mol
LogP5.16
Rot. Bonds4

About methyl 5-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-[(2-methylbenzoyl)amino]benzoate

methyl 5-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-[(2-methylbenzoyl)amino]benzoate (PubChem CID 142567480) has the molecular formula C27H25ClN2O5 and a molecular weight of 492.96 g/mol. Its IUPAC name is methyl 5-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-[(2-methylbenzoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-[(2-methylbenzoyl)amino]benzoate
PubChem CID142567480
Molecular FormulaC27H25ClN2O5
Molecular Weight492.96 g/mol
Exact Mass492.15
IUPAC Namemethyl 5-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-[(2-methylbenzoyl)amino]benzoate
SMILESCOC(=O)c1cc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)ccc1NC(=O)c1ccccc1C
InChIInChI=1S/C27H25ClN2O5/c1-16-6-3-4-7-19(16)25(32)29-22-11-9-17(14-20(22)27(34)35-2)26(33)30-13-5-8-24(31)21-15-18(28)10-12-23(21)30/h3-4,6-7,9-12,14-15,24,31H,5,8,13H2,1-2H3,(H,29,32)
InChIKeyDCAICEUKHCEDJH-UHFFFAOYSA-N
XLogP5.16
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.96
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-[(2-methylbenzoyl)amino]benzoate with MolForge

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Related Compounds

N-[4-[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 176507654
2-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-5-[(2-methylbenzoyl)amino]benzoic acid
CID 142567447
[7-chloro-1-[3-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate;hydrochloride
CID 70064564
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-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide;hydrochloride
CID 142634292
N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methylphenyl]benzamide
CID 71767691
N-[4-[6-chloro-4-(methylamino)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-2-methylbenzamide
CID 57135530
N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)propanamide
CID 67645839
N-[4-[7-chloro-5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 70065419
N-[4-[5-(dimethylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]-2-methylbenzamide
CID 70064171
N-[5-[7-chloro-5-(2-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide
CID 18982821
N-[4-[5-(dimethylamino)-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]-2-methylbenzamide
CID 70063061

Frequently Asked Questions

What is the IUPAC name of methyl 5-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-[(2-methylbenzoyl)amino]benzoate?
The IUPAC name of methyl 5-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-[(2-methylbenzoyl)amino]benzoate (CID 142567480) is methyl 5-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-[(2-methylbenzoyl)amino]benzoate.
What is the SMILES notation for methyl 5-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-[(2-methylbenzoyl)amino]benzoate?
The canonical SMILES for methyl 5-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-[(2-methylbenzoyl)amino]benzoate is COC(=O)c1cc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)ccc1NC(=O)c1ccccc1C.
What is the InChIKey of methyl 5-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-[(2-methylbenzoyl)amino]benzoate?
The InChIKey is DCAICEUKHCEDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O5/c1-16-6-3-4-7-19(16)25(32)29-22-11-9-17(14-20(22)27(34)35-2)26(33)30-13-5-8-24(31)21-15-18(28)10-12-23(21)30/h3-4,6-7,9-12,14-15,24,31H,5,8,13H2,1-2H3,(H,29,32).
What are the key properties of methyl 5-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-[(2-methylbenzoyl)amino]benzoate?
methyl 5-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-[(2-methylbenzoyl)amino]benzoate has a molecular weight of 492.96 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-[(2-methylbenzoyl)amino]benzoate is sourced from PubChem (CID 142567480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).