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

C29H29N5O5 — CID 23852395

IUPACN-(2-aminocyclohexyl)-1-(4-nitrobenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
SMILESNC1CCCCC1NC(=O)c1ccc2c(c1)NC(=O)CC(c1ccccc1)N2C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H29N5O5/c30-22-8-4-5-9-23(22)32-28(36)20-12-15-25-24(16-20)31-27(35)17-26(18-6-2-1-3-7-18)33(25)29(37)19-10-13-21(14-11-19)34(38)39/h1-3,6-7,10-16,22-23,26H,4-5,8-9,17,30H2,(H,31,35)(H,32,36)
InChIKeyXEIFEIUCXLNNQE-UHFFFAOYSA-N
MW527.58 g/mol
LogP4.32
Rot. Bonds5

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

N-(2-aminocyclohexyl)-1-(4-nitrobenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (PubChem CID 23852395) has the molecular formula C29H29N5O5 and a molecular weight of 527.58 g/mol. Its IUPAC name is N-(2-aminocyclohexyl)-1-(4-nitrobenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.

Molecular Properties

Compound NameN-(2-aminocyclohexyl)-1-(4-nitrobenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
PubChem CID23852395
Molecular FormulaC29H29N5O5
Molecular Weight527.58 g/mol
Exact Mass527.22
IUPAC NameN-(2-aminocyclohexyl)-1-(4-nitrobenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
SMILESNC1CCCCC1NC(=O)c1ccc2c(c1)NC(=O)CC(c1ccccc1)N2C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H29N5O5/c30-22-8-4-5-9-23(22)32-28(36)20-12-15-25-24(16-20)31-27(35)17-26(18-6-2-1-3-7-18)33(25)29(37)19-10-13-21(14-11-19)34(38)39/h1-3,6-7,10-16,22-23,26H,4-5,8-9,17,30H2,(H,31,35)(H,32,36)
InChIKeyXEIFEIUCXLNNQE-UHFFFAOYSA-N
XLogP4.32
TPSA147.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminocyclohexyl)-1-(4-nitrobenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The IUPAC name of N-(2-aminocyclohexyl)-1-(4-nitrobenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (CID 23852395) is N-(2-aminocyclohexyl)-1-(4-nitrobenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.
What is the SMILES notation for N-(2-aminocyclohexyl)-1-(4-nitrobenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The canonical SMILES for N-(2-aminocyclohexyl)-1-(4-nitrobenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is NC1CCCCC1NC(=O)c1ccc2c(c1)NC(=O)CC(c1ccccc1)N2C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-aminocyclohexyl)-1-(4-nitrobenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The InChIKey is XEIFEIUCXLNNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O5/c30-22-8-4-5-9-23(22)32-28(36)20-12-15-25-24(16-20)31-27(35)17-26(18-6-2-1-3-7-18)33(25)29(37)19-10-13-21(14-11-19)34(38)39/h1-3,6-7,10-16,22-23,26H,4-5,8-9,17,30H2,(H,31,35)(H,32,36).
What are the key properties of N-(2-aminocyclohexyl)-1-(4-nitrobenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
N-(2-aminocyclohexyl)-1-(4-nitrobenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide has a molecular weight of 527.58 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminocyclohexyl)-1-(4-nitrobenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is sourced from PubChem (CID 23852395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).