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

C27H32N4O3 — CID 23851572

IUPACN-(2-aminocyclohexyl)-1-(cyclopropanecarbonyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
SMILESCc1ccc(C2CC(=O)Nc3cc(C(=O)NC4CCCCC4N)ccc3N2C(=O)C2CC2)cc1
InChIInChI=1S/C27H32N4O3/c1-16-6-8-17(9-7-16)24-15-25(32)29-22-14-19(26(33)30-21-5-3-2-4-20(21)28)12-13-23(22)31(24)27(34)18-10-11-18/h6-9,12-14,18,20-21,24H,2-5,10-11,15,28H2,1H3,(H,29,32)(H,30,33)
InChIKeyHLYYHABLYGWNCR-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.82
Rot. Bonds4

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

N-(2-aminocyclohexyl)-1-(cyclopropanecarbonyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (PubChem CID 23851572) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-(2-aminocyclohexyl)-1-(cyclopropanecarbonyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.

Molecular Properties

Compound NameN-(2-aminocyclohexyl)-1-(cyclopropanecarbonyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
PubChem CID23851572
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC NameN-(2-aminocyclohexyl)-1-(cyclopropanecarbonyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
SMILESCc1ccc(C2CC(=O)Nc3cc(C(=O)NC4CCCCC4N)ccc3N2C(=O)C2CC2)cc1
InChIInChI=1S/C27H32N4O3/c1-16-6-8-17(9-7-16)24-15-25(32)29-22-14-19(26(33)30-21-5-3-2-4-20(21)28)12-13-23(22)31(24)27(34)18-10-11-18/h6-9,12-14,18,20-21,24H,2-5,10-11,15,28H2,1H3,(H,29,32)(H,30,33)
InChIKeyHLYYHABLYGWNCR-UHFFFAOYSA-N
XLogP3.82
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-acetyl-N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23852140
N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-1-(2-phenylacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23857381
N-(2-aminocyclohexyl)-4-oxo-2-phenyl-1-(2-phenylacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23879925
N-(2-aminocyclohexyl)-1-(4-nitrobenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23852395
1-(cyclohexanecarbonyl)-7-(1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23885171
N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-2-(4-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23736259
N-(2-aminocyclohexyl)-4-oxo-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxamide
CID 23848197
N-(2-aminocyclohexyl)-4-methylbenzamide
CID 61037352
N-(2-aminocyclohexyl)-2-oxo-1,3-dihydroindole-6-carboxamide
CID 102711439
N-(2-aminocyclohexyl)-1-(4-tert-butylbenzoyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxamide
CID 23849249
N-(2-aminocyclohexyl)-2-(2,4-dichlorophenyl)-4-oxo-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23763909
1-acetyl-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23856588

Frequently Asked Questions

What is the IUPAC name of N-(2-aminocyclohexyl)-1-(cyclopropanecarbonyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The IUPAC name of N-(2-aminocyclohexyl)-1-(cyclopropanecarbonyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (CID 23851572) is N-(2-aminocyclohexyl)-1-(cyclopropanecarbonyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.
What is the SMILES notation for N-(2-aminocyclohexyl)-1-(cyclopropanecarbonyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The canonical SMILES for N-(2-aminocyclohexyl)-1-(cyclopropanecarbonyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is Cc1ccc(C2CC(=O)Nc3cc(C(=O)NC4CCCCC4N)ccc3N2C(=O)C2CC2)cc1.
What is the InChIKey of N-(2-aminocyclohexyl)-1-(cyclopropanecarbonyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The InChIKey is HLYYHABLYGWNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-16-6-8-17(9-7-16)24-15-25(32)29-22-14-19(26(33)30-21-5-3-2-4-20(21)28)12-13-23(22)31(24)27(34)18-10-11-18/h6-9,12-14,18,20-21,24H,2-5,10-11,15,28H2,1H3,(H,29,32)(H,30,33).
What are the key properties of N-(2-aminocyclohexyl)-1-(cyclopropanecarbonyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
N-(2-aminocyclohexyl)-1-(cyclopropanecarbonyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminocyclohexyl)-1-(cyclopropanecarbonyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is sourced from PubChem (CID 23851572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).