4-benzyl-N-cyclohexyl-5-oxo-2-phenyl-3H-1,4-benzodiazepine-3-carboxamide

C29H29N3O2 — CID 25257301

IUPAC4-benzyl-N-cyclohexyl-5-oxo-2-phenyl-3H-1,4-benzodiazepine-3-carboxamide
SMILESO=C(NC1CCCCC1)C1C(c2ccccc2)=Nc2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C29H29N3O2/c33-28(30-23-16-8-3-9-17-23)27-26(22-14-6-2-7-15-22)31-25-19-11-10-18-24(25)29(34)32(27)20-21-12-4-1-5-13-21/h1-2,4-7,10-15,18-19,23,27H,3,8-9,16-17,20H2,(H,30,33)
InChIKeyJKRMBMQBSJCTBP-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.28
Rot. Bonds5

About 4-benzyl-N-cyclohexyl-5-oxo-2-phenyl-3H-1,4-benzodiazepine-3-carboxamide

4-benzyl-N-cyclohexyl-5-oxo-2-phenyl-3H-1,4-benzodiazepine-3-carboxamide (PubChem CID 25257301) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 4-benzyl-N-cyclohexyl-5-oxo-2-phenyl-3H-1,4-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-cyclohexyl-5-oxo-2-phenyl-3H-1,4-benzodiazepine-3-carboxamide
PubChem CID25257301
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC Name4-benzyl-N-cyclohexyl-5-oxo-2-phenyl-3H-1,4-benzodiazepine-3-carboxamide
SMILESO=C(NC1CCCCC1)C1C(c2ccccc2)=Nc2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C29H29N3O2/c33-28(30-23-16-8-3-9-17-23)27-26(22-14-6-2-7-15-22)31-25-19-11-10-18-24(25)29(34)32(27)20-21-12-4-1-5-13-21/h1-2,4-7,10-15,18-19,23,27H,3,8-9,16-17,20H2,(H,30,33)
InChIKeyJKRMBMQBSJCTBP-UHFFFAOYSA-N
XLogP5.28
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-benzyl-N-cyclohexyl-5-oxo-2-phenyl-3H-1,4-benzodiazepine-3-carboxamide with MolForge

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Related Compounds

N-cyclohexyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-5-oxo-3H-1,4-benzodiazepine-3-carboxamide
CID 25257529
N-cyclooctyl-2-[(4-ethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 3585142
5-benzyl-8-chloro-N-cycloheptyl-6-oxo-4H-pyrrolo[1,2-a][1,4]benzodiazepine-4-carboxamide
CID 11202049
5-benzyl-9-chloro-N-cycloheptyl-6-oxo-4H-pyrrolo[1,2-a][1,4]benzodiazepine-4-carboxamide
CID 20886280
8-benzyl-N-cyclopentyl-12-methyl-7-oxo-3,11-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraene-9-carboxamide
CID 71162311
N-cyclooctyl-2-[(3-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 3585145
N-cyclohexyl-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carboxamide
CID 68771680
1-benzyl-N-cyclohexyl-3,6-dioxo-5-(2-phenylethyl)piperazine-2-carboxamide
CID 18338631
N-cycloheptyl-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide
CID 4247773
N-cyclohexyl-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide
CID 11840716
N-cycloheptyl-2-[2-(N-ethylanilino)ethyl]-3-oxo-1H-isoindole-1-carboxamide
CID 4550253
2-benzhydryl-3-benzyl-N-cyclohexyl-4,5-dihydroimidazole-4-carboxamide
CID 15426216

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-cyclohexyl-5-oxo-2-phenyl-3H-1,4-benzodiazepine-3-carboxamide?
The IUPAC name of 4-benzyl-N-cyclohexyl-5-oxo-2-phenyl-3H-1,4-benzodiazepine-3-carboxamide (CID 25257301) is 4-benzyl-N-cyclohexyl-5-oxo-2-phenyl-3H-1,4-benzodiazepine-3-carboxamide.
What is the SMILES notation for 4-benzyl-N-cyclohexyl-5-oxo-2-phenyl-3H-1,4-benzodiazepine-3-carboxamide?
The canonical SMILES for 4-benzyl-N-cyclohexyl-5-oxo-2-phenyl-3H-1,4-benzodiazepine-3-carboxamide is O=C(NC1CCCCC1)C1C(c2ccccc2)=Nc2ccccc2C(=O)N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-N-cyclohexyl-5-oxo-2-phenyl-3H-1,4-benzodiazepine-3-carboxamide?
The InChIKey is JKRMBMQBSJCTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2/c33-28(30-23-16-8-3-9-17-23)27-26(22-14-6-2-7-15-22)31-25-19-11-10-18-24(25)29(34)32(27)20-21-12-4-1-5-13-21/h1-2,4-7,10-15,18-19,23,27H,3,8-9,16-17,20H2,(H,30,33).
What are the key properties of 4-benzyl-N-cyclohexyl-5-oxo-2-phenyl-3H-1,4-benzodiazepine-3-carboxamide?
4-benzyl-N-cyclohexyl-5-oxo-2-phenyl-3H-1,4-benzodiazepine-3-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-cyclohexyl-5-oxo-2-phenyl-3H-1,4-benzodiazepine-3-carboxamide is sourced from PubChem (CID 25257301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).