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

C27H28N2O3 — CID 93120399

IUPAC(2R)-N-[(2S)-4-benzyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
SMILESCC[C@@H](C(=O)Nc1ccc2c(c1)CN(Cc1ccccc1)C(=O)[C@H](C)O2)c1ccccc1
InChIInChI=1S/C27H28N2O3/c1-3-24(21-12-8-5-9-13-21)26(30)28-23-14-15-25-22(16-23)18-29(27(31)19(2)32-25)17-20-10-6-4-7-11-20/h4-16,19,24H,3,17-18H2,1-2H3,(H,28,30)/t19-,24+/m0/s1
InChIKeyKADQTGBJZLUPNG-YADARESESA-N
MW428.53 g/mol
LogP5.13
Rot. Bonds6

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

(2R)-N-[(2S)-4-benzyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide (PubChem CID 93120399) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is (2R)-N-[(2S)-4-benzyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-4-benzyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
PubChem CID93120399
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name(2R)-N-[(2S)-4-benzyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
SMILESCC[C@@H](C(=O)Nc1ccc2c(c1)CN(Cc1ccccc1)C(=O)[C@H](C)O2)c1ccccc1
InChIInChI=1S/C27H28N2O3/c1-3-24(21-12-8-5-9-13-21)26(30)28-23-14-15-25-22(16-23)18-29(27(31)19(2)32-25)17-20-10-6-4-7-11-20/h4-16,19,24H,3,17-18H2,1-2H3,(H,28,30)/t19-,24+/m0/s1
InChIKeyKADQTGBJZLUPNG-YADARESESA-N
XLogP5.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-N-[(2S)-4-benzyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide with MolForge

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Related Compounds

(2R)-N-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 93121006
(2R)-N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 93121566
N-[4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 42804233
(2R)-N-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 93124562
(2R)-N-[(2S)-4-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 93121417
(2R)-N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 93124591
1-ethyl-3-[4-[(4-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
CID 42801779
N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 42801679
1-benzyl-3-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
CID 42801795
N-[(2S)-4-(cyclopropylmethyl)-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121227
N-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 93120634
N-[(2R)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide
CID 93121306

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-4-benzyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide?
The IUPAC name of (2R)-N-[(2S)-4-benzyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide (CID 93120399) is (2R)-N-[(2S)-4-benzyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide.
What is the SMILES notation for (2R)-N-[(2S)-4-benzyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide?
The canonical SMILES for (2R)-N-[(2S)-4-benzyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide is CC[C@@H](C(=O)Nc1ccc2c(c1)CN(Cc1ccccc1)C(=O)[C@H](C)O2)c1ccccc1.
What is the InChIKey of (2R)-N-[(2S)-4-benzyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide?
The InChIKey is KADQTGBJZLUPNG-YADARESESA-N. The full InChI is InChI=1S/C27H28N2O3/c1-3-24(21-12-8-5-9-13-21)26(30)28-23-14-15-25-22(16-23)18-29(27(31)19(2)32-25)17-20-10-6-4-7-11-20/h4-16,19,24H,3,17-18H2,1-2H3,(H,28,30)/t19-,24+/m0/s1.
What are the key properties of (2R)-N-[(2S)-4-benzyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide?
(2R)-N-[(2S)-4-benzyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide has a molecular weight of 428.53 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-4-benzyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide is sourced from PubChem (CID 93120399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).