[7-chloro-1-[4-[(2-chlorobenzoyl)amino]-3-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-aminoacetate

C27H25Cl2N3O5 — CID 70064127

IUPAC[7-chloro-1-[4-[(2-chlorobenzoyl)amino]-3-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-aminoacetate
SMILESCOc1cc(C(=O)N2CCCC(OC(=O)CN)c3cc(Cl)ccc32)ccc1NC(=O)c1ccccc1Cl
InChIInChI=1S/C27H25Cl2N3O5/c1-36-24-13-16(8-10-21(24)31-26(34)18-5-2-3-6-20(18)29)27(35)32-12-4-7-23(37-25(33)15-30)19-14-17(28)9-11-22(19)32/h2-3,5-6,8-11,13-14,23H,4,7,12,15,30H2,1H3,(H,31,34)
InChIKeyOEHAPVWGVHCVFC-UHFFFAOYSA-N
MW542.42 g/mol
LogP5.24
Rot. Bonds6

About [7-chloro-1-[4-[(2-chlorobenzoyl)amino]-3-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-aminoacetate

[7-chloro-1-[4-[(2-chlorobenzoyl)amino]-3-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-aminoacetate (PubChem CID 70064127) has the molecular formula C27H25Cl2N3O5 and a molecular weight of 542.42 g/mol. Its IUPAC name is [7-chloro-1-[4-[(2-chlorobenzoyl)amino]-3-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-aminoacetate.

Molecular Properties

Compound Name[7-chloro-1-[4-[(2-chlorobenzoyl)amino]-3-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-aminoacetate
PubChem CID70064127
Molecular FormulaC27H25Cl2N3O5
Molecular Weight542.42 g/mol
Exact Mass541.12
IUPAC Name[7-chloro-1-[4-[(2-chlorobenzoyl)amino]-3-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-aminoacetate
SMILESCOc1cc(C(=O)N2CCCC(OC(=O)CN)c3cc(Cl)ccc32)ccc1NC(=O)c1ccccc1Cl
InChIInChI=1S/C27H25Cl2N3O5/c1-36-24-13-16(8-10-21(24)31-26(34)18-5-2-3-6-20(18)29)27(35)32-12-4-7-23(37-25(33)15-30)19-14-17(28)9-11-22(19)32/h2-3,5-6,8-11,13-14,23H,4,7,12,15,30H2,1H3,(H,31,34)
InChIKeyOEHAPVWGVHCVFC-UHFFFAOYSA-N
XLogP5.24
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.42
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [7-chloro-1-[4-[(2-chlorobenzoyl)amino]-3-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-aminoacetate 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

[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-[5-(2-amino-2-oxoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-chlorobenzamide
CID 18917221
N-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide;hydrochloride
CID 142634292
methyl 2-[7-chloro-1-[6-[(2-chlorobenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate
CID 22903502
2-bromo-N-[4-[7-chloro-5-[2-[2-(diethylamino)ethyl-methylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]benzamide
CID 18917251
2-chloro-N-[4-[7-chloro-5-[2-(cyclopropylamino)ethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide;hydrochloride
CID 18917457
methyl 5-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-[(2-methylbenzoyl)amino]benzoate
CID 142567480
[7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(propan-2-ylamino)acetate;hydrochloride
CID 70064855
N-[4-[5-(dimethylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]-2-methylbenzamide
CID 70064171
methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate
CID 58214882
N-[4-[5-(dimethylamino)-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]-2-methylbenzamide
CID 70063061
[7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] (2S)-2,6-diaminohexanoate;dihydrochloride
CID 70058807

Frequently Asked Questions

What is the IUPAC name of [7-chloro-1-[4-[(2-chlorobenzoyl)amino]-3-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-aminoacetate?
The IUPAC name of [7-chloro-1-[4-[(2-chlorobenzoyl)amino]-3-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-aminoacetate (CID 70064127) is [7-chloro-1-[4-[(2-chlorobenzoyl)amino]-3-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-aminoacetate.
What is the SMILES notation for [7-chloro-1-[4-[(2-chlorobenzoyl)amino]-3-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-aminoacetate?
The canonical SMILES for [7-chloro-1-[4-[(2-chlorobenzoyl)amino]-3-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-aminoacetate is COc1cc(C(=O)N2CCCC(OC(=O)CN)c3cc(Cl)ccc32)ccc1NC(=O)c1ccccc1Cl.
What is the InChIKey of [7-chloro-1-[4-[(2-chlorobenzoyl)amino]-3-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-aminoacetate?
The InChIKey is OEHAPVWGVHCVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3O5/c1-36-24-13-16(8-10-21(24)31-26(34)18-5-2-3-6-20(18)29)27(35)32-12-4-7-23(37-25(33)15-30)19-14-17(28)9-11-22(19)32/h2-3,5-6,8-11,13-14,23H,4,7,12,15,30H2,1H3,(H,31,34).
What are the key properties of [7-chloro-1-[4-[(2-chlorobenzoyl)amino]-3-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-aminoacetate?
[7-chloro-1-[4-[(2-chlorobenzoyl)amino]-3-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-aminoacetate has a molecular weight of 542.42 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-1-[4-[(2-chlorobenzoyl)amino]-3-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-aminoacetate is sourced from PubChem (CID 70064127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).