N-(3-amino-2,2-dimethylpropyl)-2-cyclohexyl-1-(3,4-difluorobenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

C28H34F2N4O3 — CID 23933101

IUPACN-(3-amino-2,2-dimethylpropyl)-2-cyclohexyl-1-(3,4-difluorobenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
SMILESCC(C)(CN)CNC(=O)c1ccc2c(c1)NC(=O)CC(C1CCCCC1)N2C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C28H34F2N4O3/c1-28(2,15-31)16-32-26(36)18-9-11-23-22(13-18)33-25(35)14-24(17-6-4-3-5-7-17)34(23)27(37)19-8-10-20(29)21(30)12-19/h8-13,17,24H,3-7,14-16,31H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyIPNXKURPXKPWHI-UHFFFAOYSA-N
MW512.60 g/mol
LogP4.62
Rot. Bonds6

About N-(3-amino-2,2-dimethylpropyl)-2-cyclohexyl-1-(3,4-difluorobenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

N-(3-amino-2,2-dimethylpropyl)-2-cyclohexyl-1-(3,4-difluorobenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (PubChem CID 23933101) has the molecular formula C28H34F2N4O3 and a molecular weight of 512.60 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-2-cyclohexyl-1-(3,4-difluorobenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-2-cyclohexyl-1-(3,4-difluorobenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
PubChem CID23933101
Molecular FormulaC28H34F2N4O3
Molecular Weight512.60 g/mol
Exact Mass512.26
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-2-cyclohexyl-1-(3,4-difluorobenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
SMILESCC(C)(CN)CNC(=O)c1ccc2c(c1)NC(=O)CC(C1CCCCC1)N2C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C28H34F2N4O3/c1-28(2,15-31)16-32-26(36)18-9-11-23-22(13-18)33-25(35)14-24(17-6-4-3-5-7-17)34(23)27(37)19-8-10-20(29)21(30)12-19/h8-13,17,24H,3-7,14-16,31H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyIPNXKURPXKPWHI-UHFFFAOYSA-N
XLogP4.62
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-1-(4-chlorobenzoyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxamide
CID 23824577
N-[[3-(aminomethyl)cyclohexyl]methyl]-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23909863
N-(3-amino-2,2-dimethylpropyl)-1-(2,4-dichlorobenzoyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23742178
N-(3-amino-2,2-dimethylpropyl)-1-[4-(dimethylamino)benzoyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23851933
N-(4-aminocyclohexyl)-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23793322
N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-2-cyclohexyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23875686
N-(3-amino-2,2-dimethylpropyl)-2-(2,4-dichlorophenyl)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxamide
CID 23910431
N-(3-amino-2,2-dimethylpropyl)-2-butan-2-yl-1-(cyclopropanecarbonyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxamide
CID 23903118
N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-2-(4-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23736259
N-(3-chloro-2,2-dimethylpropyl)-3,4-difluorobenzamide
CID 115364677
N-(4-chloro-2,2-dimethylbutyl)-3,4-difluorobenzamide
CID 114149366
(2S)-N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 155928431

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-2-cyclohexyl-1-(3,4-difluorobenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-2-cyclohexyl-1-(3,4-difluorobenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (CID 23933101) is N-(3-amino-2,2-dimethylpropyl)-2-cyclohexyl-1-(3,4-difluorobenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-2-cyclohexyl-1-(3,4-difluorobenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-2-cyclohexyl-1-(3,4-difluorobenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is CC(C)(CN)CNC(=O)c1ccc2c(c1)NC(=O)CC(C1CCCCC1)N2C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-2-cyclohexyl-1-(3,4-difluorobenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The InChIKey is IPNXKURPXKPWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N4O3/c1-28(2,15-31)16-32-26(36)18-9-11-23-22(13-18)33-25(35)14-24(17-6-4-3-5-7-17)34(23)27(37)19-8-10-20(29)21(30)12-19/h8-13,17,24H,3-7,14-16,31H2,1-2H3,(H,32,36)(H,33,35).
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-2-cyclohexyl-1-(3,4-difluorobenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
N-(3-amino-2,2-dimethylpropyl)-2-cyclohexyl-1-(3,4-difluorobenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide has a molecular weight of 512.60 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-2-cyclohexyl-1-(3,4-difluorobenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is sourced from PubChem (CID 23933101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).