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

C22H26N2O3 — CID 93120634

IUPACN-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
SMILESCC[C@@H](C)N1Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H](C)C1=O
InChIInChI=1S/C22H26N2O3/c1-4-15(2)24-14-18-13-19(10-11-20(18)27-16(3)22(24)26)23-21(25)12-17-8-6-5-7-9-17/h5-11,13,15-16H,4,12,14H2,1-3H3,(H,23,25)/t15-,16+/m1/s1
InChIKeyROQNNKJHIIUFKR-CVEARBPZSA-N
MW366.46 g/mol
LogP3.78
Rot. Bonds5

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

N-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide (PubChem CID 93120634) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is N-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
PubChem CID93120634
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC NameN-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
SMILESCC[C@@H](C)N1Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H](C)C1=O
InChIInChI=1S/C22H26N2O3/c1-4-15(2)24-14-18-13-19(10-11-20(18)27-16(3)22(24)26)23-21(25)12-17-8-6-5-7-9-17/h5-11,13,15-16H,4,12,14H2,1-3H3,(H,23,25)/t15-,16+/m1/s1
InChIKeyROQNNKJHIIUFKR-CVEARBPZSA-N
XLogP3.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-2-methyl-3-oxo-4-propan-2-yl-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 93120494
N-[(2R)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 93120568
N-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide
CID 93120654
N-[(2R)-4-[(2S)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopentanecarboxamide
CID 93120629
N-[4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 42804243
(2R)-N-[(2S)-4-benzyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 93120399
2-(3-methoxyphenyl)-N-[(2R)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide
CID 93121524
N-(4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide
CID 42801494
N-[2-methyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide
CID 42801569
(2R)-N-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 93121006
N-[(2S)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
CID 93123986
2-(4-fluorophenyl)-N-[(2S)-2-methyl-3-oxo-4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]acetamide
CID 93120833

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-phenylacetamide?
The IUPAC name of N-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide (CID 93120634) is N-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide?
The canonical SMILES for N-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide is CC[C@@H](C)N1Cc2cc(NC(=O)Cc3ccccc3)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-phenylacetamide?
The InChIKey is ROQNNKJHIIUFKR-CVEARBPZSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-4-15(2)24-14-18-13-19(10-11-20(18)27-16(3)22(24)26)23-21(25)12-17-8-6-5-7-9-17/h5-11,13,15-16H,4,12,14H2,1-3H3,(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-phenylacetamide?
N-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide has a molecular weight of 366.46 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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-phenylacetamide is sourced from PubChem (CID 93120634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).