2-chloro-N-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide

C24H27ClN2O3 — CID 93121016

IUPAC2-chloro-N-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
SMILESCC[C@@H]1Oc2ccc(NC(=O)c3ccccc3Cl)cc2CN(C2CCCCC2)C1=O
InChIInChI=1S/C24H27ClN2O3/c1-2-21-24(29)27(18-8-4-3-5-9-18)15-16-14-17(12-13-22(16)30-21)26-23(28)19-10-6-7-11-20(19)25/h6-7,10-14,18,21H,2-5,8-9,15H2,1H3,(H,26,28)/t21-/m0/s1
InChIKeyQPVGZVHSYSZDCF-NRFANRHFSA-N
MW426.94 g/mol
LogP5.42
Rot. Bonds4

About 2-chloro-N-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide

2-chloro-N-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide (PubChem CID 93121016) has the molecular formula C24H27ClN2O3 and a molecular weight of 426.94 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
PubChem CID93121016
Molecular FormulaC24H27ClN2O3
Molecular Weight426.94 g/mol
Exact Mass426.17
IUPAC Name2-chloro-N-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
SMILESCC[C@@H]1Oc2ccc(NC(=O)c3ccccc3Cl)cc2CN(C2CCCCC2)C1=O
InChIInChI=1S/C24H27ClN2O3/c1-2-21-24(29)27(18-8-4-3-5-9-18)15-16-14-17(12-13-22(16)30-21)26-23(28)19-10-6-7-11-20(19)25/h6-7,10-14,18,21H,2-5,8-9,15H2,1H3,(H,26,28)/t21-/m0/s1
InChIKeyQPVGZVHSYSZDCF-NRFANRHFSA-N
XLogP5.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.94
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorophenyl)-3-[(2R)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
CID 93121828
benzyl N-(4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)carbamate
CID 42801571
2-chloro-N-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121128
2-chloro-N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93124313
2-chloro-N-[4-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 42801518
[2-[[(2R)-2-ethyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate
CID 93124045
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxybenzamide
CID 93121556
[2-[[4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate
CID 42804171
N-[2-ethyl-3-oxo-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-5H-1,4-benzoxazepin-7-yl]quinoxaline-2-carboxamide
CID 42804140
N-[(2R)-4-[(2R)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-chlorobenzamide
CID 93120566
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-[(2R)-2-ethyl-3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
CID 93120799

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide?
The IUPAC name of 2-chloro-N-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide (CID 93121016) is 2-chloro-N-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide is CC[C@@H]1Oc2ccc(NC(=O)c3ccccc3Cl)cc2CN(C2CCCCC2)C1=O.
What is the InChIKey of 2-chloro-N-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide?
The InChIKey is QPVGZVHSYSZDCF-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27ClN2O3/c1-2-21-24(29)27(18-8-4-3-5-9-18)15-16-14-17(12-13-22(16)30-21)26-23(28)19-10-6-7-11-20(19)25/h6-7,10-14,18,21H,2-5,8-9,15H2,1H3,(H,26,28)/t21-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide?
2-chloro-N-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide has a molecular weight of 426.94 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide is sourced from PubChem (CID 93121016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).