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

C26H25ClN2O4 — CID 93121445

IUPAC4-chloro-N-[(2S)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
SMILESCC[C@@H]1Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2CN(Cc2ccc(OC)cc2)C1=O
InChIInChI=1S/C26H25ClN2O4/c1-3-23-26(31)29(15-17-4-11-22(32-2)12-5-17)16-19-14-21(10-13-24(19)33-23)28-25(30)18-6-8-20(27)9-7-18/h4-14,23H,3,15-16H2,1-2H3,(H,28,30)/t23-/m0/s1
InChIKeyWVTMGXJHIZFPDS-QHCPKHFHSA-N
MW464.95 g/mol
LogP5.30
Rot. Bonds6

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

4-chloro-N-[(2S)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide (PubChem CID 93121445) has the molecular formula C26H25ClN2O4 and a molecular weight of 464.95 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
PubChem CID93121445
Molecular FormulaC26H25ClN2O4
Molecular Weight464.95 g/mol
Exact Mass464.15
IUPAC Name4-chloro-N-[(2S)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
SMILESCC[C@@H]1Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2CN(Cc2ccc(OC)cc2)C1=O
InChIInChI=1S/C26H25ClN2O4/c1-3-23-26(31)29(15-17-4-11-22(32-2)12-5-17)16-19-14-21(10-13-24(19)33-23)28-25(30)18-6-8-20(27)9-7-18/h4-14,23H,3,15-16H2,1-2H3,(H,28,30)/t23-/m0/s1
InChIKeyWVTMGXJHIZFPDS-QHCPKHFHSA-N
XLogP5.30
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.95
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide
CID 93121563
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide
CID 93121582
N-[(2R)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide
CID 93121454
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide
CID 93121550
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxybenzamide
CID 93121556
1-[2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea
CID 42801793
N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-(trifluoromethyl)benzamide
CID 93124131
[2-[[4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate
CID 42804171
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-methoxybenzamide
CID 93121602
N-[(2S)-4-[(4-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide
CID 93121609
N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide
CID 93120350
N-[(2R)-4-[(2R)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-chlorobenzamide
CID 93120566

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2S)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide (CID 93121445) is 4-chloro-N-[(2S)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2S)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide is CC[C@@H]1Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2CN(Cc2ccc(OC)cc2)C1=O.
What is the InChIKey of 4-chloro-N-[(2S)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide?
The InChIKey is WVTMGXJHIZFPDS-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25ClN2O4/c1-3-23-26(31)29(15-17-4-11-22(32-2)12-5-17)16-19-14-21(10-13-24(19)33-23)28-25(30)18-6-8-20(27)9-7-18/h4-14,23H,3,15-16H2,1-2H3,(H,28,30)/t23-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide?
4-chloro-N-[(2S)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide has a molecular weight of 464.95 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide is sourced from PubChem (CID 93121445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).