benzyl 3-amino-5-cyclohexyl-1-methyl-2-oxo-1,4-benzodiazepine-3-carboxylate

C24H27N3O3 — CID 69036027

IUPACbenzyl 3-amino-5-cyclohexyl-1-methyl-2-oxo-1,4-benzodiazepine-3-carboxylate
SMILESCN1C(=O)C(N)(C(=O)OCc2ccccc2)N=C(C2CCCCC2)c2ccccc21
InChIInChI=1S/C24H27N3O3/c1-27-20-15-9-8-14-19(20)21(18-12-6-3-7-13-18)26-24(25,22(27)28)23(29)30-16-17-10-4-2-5-11-17/h2,4-5,8-11,14-15,18H,3,6-7,12-13,16,25H2,1H3
InChIKeyXECIRBOUIIXGAS-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.43
Rot. Bonds4

About benzyl 3-amino-5-cyclohexyl-1-methyl-2-oxo-1,4-benzodiazepine-3-carboxylate

benzyl 3-amino-5-cyclohexyl-1-methyl-2-oxo-1,4-benzodiazepine-3-carboxylate (PubChem CID 69036027) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is benzyl 3-amino-5-cyclohexyl-1-methyl-2-oxo-1,4-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 3-amino-5-cyclohexyl-1-methyl-2-oxo-1,4-benzodiazepine-3-carboxylate
PubChem CID69036027
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Namebenzyl 3-amino-5-cyclohexyl-1-methyl-2-oxo-1,4-benzodiazepine-3-carboxylate
SMILESCN1C(=O)C(N)(C(=O)OCc2ccccc2)N=C(C2CCCCC2)c2ccccc21
InChIInChI=1S/C24H27N3O3/c1-27-20-15-9-8-14-19(20)21(18-12-6-3-7-13-18)26-24(25,22(27)28)23(29)30-16-17-10-4-2-5-11-17/h2,4-5,8-11,14-15,18H,3,6-7,12-13,16,25H2,1H3
InChIKeyXECIRBOUIIXGAS-UHFFFAOYSA-N
XLogP3.43
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze benzyl 3-amino-5-cyclohexyl-1-methyl-2-oxo-1,4-benzodiazepine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-5-cyclopentyl-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyheptanoyl]-1-methyl-1,4-benzodiazepin-2-one
CID 90736807
2-amino-N-(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-phenylpropanamide
CID 19424604
N-[4-[(5Z)-6-cyclohexyl-2-oxo-3-(2-phenylethyl)-4H-1,3,5-benzotriazocin-1-yl]phenyl]-2-(methylamino)acetamide
CID 143348335
ethyl 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetate
CID 11618776
benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate
CID 175022873
2-[2-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)amino]-2-oxoethyl]-2-prop-2-enylpent-4-enoic acid;2-methylpropane
CID 142099917
benzyl (4R)-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 50999035
benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 131741828
1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 69040282
benzyl 2-pyrrolidin-1-ylbenzoate
CID 168514928
dibenzyl 1,3,6-trimethylazepane-3,6-dicarboxylate
CID 167239709
benzyl 1-amino-2-ethylcyclopropane-1-carboxylate
CID 73121008

Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-5-cyclohexyl-1-methyl-2-oxo-1,4-benzodiazepine-3-carboxylate?
The IUPAC name of benzyl 3-amino-5-cyclohexyl-1-methyl-2-oxo-1,4-benzodiazepine-3-carboxylate (CID 69036027) is benzyl 3-amino-5-cyclohexyl-1-methyl-2-oxo-1,4-benzodiazepine-3-carboxylate.
What is the SMILES notation for benzyl 3-amino-5-cyclohexyl-1-methyl-2-oxo-1,4-benzodiazepine-3-carboxylate?
The canonical SMILES for benzyl 3-amino-5-cyclohexyl-1-methyl-2-oxo-1,4-benzodiazepine-3-carboxylate is CN1C(=O)C(N)(C(=O)OCc2ccccc2)N=C(C2CCCCC2)c2ccccc21.
What is the InChIKey of benzyl 3-amino-5-cyclohexyl-1-methyl-2-oxo-1,4-benzodiazepine-3-carboxylate?
The InChIKey is XECIRBOUIIXGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-27-20-15-9-8-14-19(20)21(18-12-6-3-7-13-18)26-24(25,22(27)28)23(29)30-16-17-10-4-2-5-11-17/h2,4-5,8-11,14-15,18H,3,6-7,12-13,16,25H2,1H3.
What are the key properties of benzyl 3-amino-5-cyclohexyl-1-methyl-2-oxo-1,4-benzodiazepine-3-carboxylate?
benzyl 3-amino-5-cyclohexyl-1-methyl-2-oxo-1,4-benzodiazepine-3-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-5-cyclohexyl-1-methyl-2-oxo-1,4-benzodiazepine-3-carboxylate is sourced from PubChem (CID 69036027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).