benzyl N-(4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)carbamate

C25H30N2O4 — CID 42801571

IUPACbenzyl N-(4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)carbamate
SMILESCCC1Oc2ccc(NC(=O)OCc3ccccc3)cc2CN(C2CCCCC2)C1=O
InChIInChI=1S/C25H30N2O4/c1-2-22-24(28)27(21-11-7-4-8-12-21)16-19-15-20(13-14-23(19)31-22)26-25(29)30-17-18-9-5-3-6-10-18/h3,5-6,9-10,13-15,21-22H,2,4,7-8,11-12,16-17H2,1H3,(H,26,29)
InChIKeyVQNVSLHIRJCVGW-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.27
Rot. Bonds5

About benzyl N-(4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)carbamate

benzyl N-(4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)carbamate (PubChem CID 42801571) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is benzyl N-(4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)carbamate
PubChem CID42801571
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Namebenzyl N-(4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)carbamate
SMILESCCC1Oc2ccc(NC(=O)OCc3ccccc3)cc2CN(C2CCCCC2)C1=O
InChIInChI=1S/C25H30N2O4/c1-2-22-24(28)27(21-11-7-4-8-12-21)16-19-15-20(13-14-23(19)31-22)26-25(29)30-17-18-9-5-3-6-10-18/h3,5-6,9-10,13-15,21-22H,2,4,7-8,11-12,16-17H2,1H3,(H,26,29)
InChIKeyVQNVSLHIRJCVGW-UHFFFAOYSA-N
XLogP5.27
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-phenylurea
CID 93121827
benzyl N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]carbamate
CID 93124093
benzyl N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate
CID 42801680
N-[(2R)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 93120568
N-[(2S)-2-ethyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-(3-methoxyphenyl)acetamide
CID 93120827
N-(4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide
CID 42801494
1-[(2S)-2-ethyl-3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea
CID 93124606
N-[(2S)-2-ethyl-3-oxo-4-[(1S)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-3,5-dimethoxybenzamide
CID 93124390
N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide
CID 93120350
N-[2-ethyl-3-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-7-yl]quinoxaline-2-carboxamide
CID 42804140
benzyl N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamate
CID 110639583
benzyl N-(2-oxo-1-propan-2-yl-3,4-dihydroquinolin-6-yl)carbamate
CID 54242778

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)carbamate?
The IUPAC name of benzyl N-(4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)carbamate (CID 42801571) is benzyl N-(4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)carbamate.
What is the SMILES notation for benzyl N-(4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)carbamate?
The canonical SMILES for benzyl N-(4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)carbamate is CCC1Oc2ccc(NC(=O)OCc3ccccc3)cc2CN(C2CCCCC2)C1=O.
What is the InChIKey of benzyl N-(4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)carbamate?
The InChIKey is VQNVSLHIRJCVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-2-22-24(28)27(21-11-7-4-8-12-21)16-19-15-20(13-14-23(19)31-22)26-25(29)30-17-18-9-5-3-6-10-18/h3,5-6,9-10,13-15,21-22H,2,4,7-8,11-12,16-17H2,1H3,(H,26,29).
What are the key properties of benzyl N-(4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)carbamate?
benzyl N-(4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)carbamate has a molecular weight of 422.53 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)carbamate is sourced from PubChem (CID 42801571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).