N-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide

C22H26N2O4 — CID 93120654

IUPACN-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide
SMILESCC[C@@H](C)N1Cc2cc(NC(=O)COc3ccccc3)ccc2O[C@@H](C)C1=O
InChIInChI=1S/C22H26N2O4/c1-4-15(2)24-13-17-12-18(10-11-20(17)28-16(3)22(24)26)23-21(25)14-27-19-8-6-5-7-9-19/h5-12,15-16H,4,13-14H2,1-3H3,(H,23,25)/t15-,16+/m1/s1
InChIKeyVDNJHXRKXSUGLA-CVEARBPZSA-N
MW382.46 g/mol
LogP3.61
Rot. Bonds6

About N-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide

N-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide (PubChem CID 93120654) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide
PubChem CID93120654
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC NameN-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide
SMILESCC[C@@H](C)N1Cc2cc(NC(=O)COc3ccccc3)ccc2O[C@@H](C)C1=O
InChIInChI=1S/C22H26N2O4/c1-4-15(2)24-13-17-12-18(10-11-20(17)28-16(3)22(24)26)23-21(25)14-27-19-8-6-5-7-9-19/h5-12,15-16H,4,13-14H2,1-3H3,(H,23,25)/t15-,16+/m1/s1
InChIKeyVDNJHXRKXSUGLA-CVEARBPZSA-N
XLogP3.61
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

N-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 93120634
N-[2-methyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide
CID 42801569
N-[(2R)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 93120568
N-[(2R)-4-[(2S)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopentanecarboxamide
CID 93120629
N-[(2R)-2-methyl-3-oxo-4-propan-2-yl-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 93120494
N-[(2R)-4-[(2-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide
CID 93121632
N-[(2S)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
CID 93123986
2-methoxy-N-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide
CID 93121503
N-[(2R)-4-[(2R)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-chlorobenzamide
CID 93120566
N-(3,4-dihydro-2H-chromen-6-yl)-2-phenoxyacetamide
CID 110726178
N-[1-(2-methylpropyl)-2-oxo-3,4-dihydroquinolin-6-yl]-2-phenoxyacetamide
CID 16828121
2-(3-methoxyphenyl)-N-[(2R)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide
CID 93121524

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide?
The IUPAC name of N-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide (CID 93120654) is N-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide is CC[C@@H](C)N1Cc2cc(NC(=O)COc3ccccc3)ccc2O[C@@H](C)C1=O.
What is the InChIKey of N-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide?
The InChIKey is VDNJHXRKXSUGLA-CVEARBPZSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-15(2)24-13-17-12-18(10-11-20(17)28-16(3)22(24)26)23-21(25)14-27-19-8-6-5-7-9-19/h5-12,15-16H,4,13-14H2,1-3H3,(H,23,25)/t15-,16+/m1/s1.
What are the key properties of N-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide?
N-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide has a molecular weight of 382.46 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide is sourced from PubChem (CID 93120654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).