N-(2-aminocyclohexyl)-2-(2,4-dichlorophenyl)-4-oxo-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

C30H30Cl2N4O4 — CID 23763909

IUPACN-(2-aminocyclohexyl)-2-(2,4-dichlorophenyl)-4-oxo-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
SMILESNC1CCCCC1NC(=O)c1ccc2c(c1)NC(=O)CC(c1ccc(Cl)cc1Cl)N2C(=O)COc1ccccc1
InChIInChI=1S/C30H30Cl2N4O4/c31-19-11-12-21(22(32)15-19)27-16-28(37)34-25-14-18(30(39)35-24-9-5-4-8-23(24)33)10-13-26(25)36(27)29(38)17-40-20-6-2-1-3-7-20/h1-3,6-7,10-15,23-24,27H,4-5,8-9,16-17,33H2,(H,34,37)(H,35,39)
InChIKeyZBMOAIJRPSHFMY-UHFFFAOYSA-N
MW581.50 g/mol
LogP5.49
Rot. Bonds6

About N-(2-aminocyclohexyl)-2-(2,4-dichlorophenyl)-4-oxo-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

N-(2-aminocyclohexyl)-2-(2,4-dichlorophenyl)-4-oxo-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (PubChem CID 23763909) has the molecular formula C30H30Cl2N4O4 and a molecular weight of 581.50 g/mol. Its IUPAC name is N-(2-aminocyclohexyl)-2-(2,4-dichlorophenyl)-4-oxo-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.

Molecular Properties

Compound NameN-(2-aminocyclohexyl)-2-(2,4-dichlorophenyl)-4-oxo-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
PubChem CID23763909
Molecular FormulaC30H30Cl2N4O4
Molecular Weight581.50 g/mol
Exact Mass580.16
IUPAC NameN-(2-aminocyclohexyl)-2-(2,4-dichlorophenyl)-4-oxo-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
SMILESNC1CCCCC1NC(=O)c1ccc2c(c1)NC(=O)CC(c1ccc(Cl)cc1Cl)N2C(=O)COc1ccccc1
InChIInChI=1S/C30H30Cl2N4O4/c31-19-11-12-21(22(32)15-19)27-16-28(37)34-25-14-18(30(39)35-24-9-5-4-8-23(24)33)10-13-26(25)36(27)29(38)17-40-20-6-2-1-3-7-20/h1-3,6-7,10-15,23-24,27H,4-5,8-9,16-17,33H2,(H,34,37)(H,35,39)
InChIKeyZBMOAIJRPSHFMY-UHFFFAOYSA-N
XLogP5.49
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.50
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminocyclohexyl)-4-oxo-2-phenyl-1-(2-phenylacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23879925
N-(4-aminocyclohexyl)-1-(3-cyclopentylpropanoyl)-2-(2,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23991038
N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-1-(2-phenylacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23857381
N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-2-cyclohexyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23875686
1-acetyl-N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23852140
N-(2-aminocyclohexyl)-1-(4-nitrobenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23852395
N-(2-aminocyclohexyl)-1-(cyclopropanecarbonyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23851572
phenyl 6-[(2-aminocyclohexyl)carbamoyl]-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carboxylate
CID 23736294
7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(2-methoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23766365
N-(2-aminocyclohexyl)-4-oxo-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxamide
CID 23848197
N-(2-aminocyclohexyl)-2-oxo-1,3-dihydroindole-6-carboxamide
CID 102711439
7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23996433

Frequently Asked Questions

What is the IUPAC name of N-(2-aminocyclohexyl)-2-(2,4-dichlorophenyl)-4-oxo-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The IUPAC name of N-(2-aminocyclohexyl)-2-(2,4-dichlorophenyl)-4-oxo-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (CID 23763909) is N-(2-aminocyclohexyl)-2-(2,4-dichlorophenyl)-4-oxo-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.
What is the SMILES notation for N-(2-aminocyclohexyl)-2-(2,4-dichlorophenyl)-4-oxo-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The canonical SMILES for N-(2-aminocyclohexyl)-2-(2,4-dichlorophenyl)-4-oxo-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is NC1CCCCC1NC(=O)c1ccc2c(c1)NC(=O)CC(c1ccc(Cl)cc1Cl)N2C(=O)COc1ccccc1.
What is the InChIKey of N-(2-aminocyclohexyl)-2-(2,4-dichlorophenyl)-4-oxo-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The InChIKey is ZBMOAIJRPSHFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N4O4/c31-19-11-12-21(22(32)15-19)27-16-28(37)34-25-14-18(30(39)35-24-9-5-4-8-23(24)33)10-13-26(25)36(27)29(38)17-40-20-6-2-1-3-7-20/h1-3,6-7,10-15,23-24,27H,4-5,8-9,16-17,33H2,(H,34,37)(H,35,39).
What are the key properties of N-(2-aminocyclohexyl)-2-(2,4-dichlorophenyl)-4-oxo-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
N-(2-aminocyclohexyl)-2-(2,4-dichlorophenyl)-4-oxo-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide has a molecular weight of 581.50 g/mol, XLogP of 5.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminocyclohexyl)-2-(2,4-dichlorophenyl)-4-oxo-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is sourced from PubChem (CID 23763909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).