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

C28H30N2O3 — CID 93121006

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

(2R)-N-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide (PubChem CID 93121006) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is (2R)-N-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
• PubChem CID: 93121006
• Molecular Formula: C28H30N2O3
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.23
• IUPAC Name: (2R)-N-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
• SMILES: CC[C@@H](C(=O)Nc1ccc2c(c1)CN(CCc1ccccc1)C(=O)[C@@H](C)O2)c1ccccc1
• InChI: InChI=1S/C28H30N2O3/c1-3-25(22-12-8-5-9-13-22)27(31)29-24-14-15-26-23(18-24)19-30(28(32)20(2)33-26)17-16-21-10-6-4-7-11-21/h4-15,18,20,25H,3,16-17,19H2,1-2H3,(H,29,31)/t20-,25-/m1/s1
• InChIKey: ILEZDFDPBYSRRA-CJFMBICVSA-N
• XLogP: 5.17
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide?

The IUPAC name of (2R)-N-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide (CID 93121006) is (2R)-N-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide.

What is the SMILES notation for (2R)-N-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide?

The canonical SMILES for (2R)-N-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide is CC[C@@H](C(=O)Nc1ccc2c(c1)CN(CCc1ccccc1)C(=O)[C@@H](C)O2)c1ccccc1.

What is the InChIKey of (2R)-N-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide?

The InChIKey is ILEZDFDPBYSRRA-CJFMBICVSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-3-25(22-12-8-5-9-13-22)27(31)29-24-14-15-26-23(18-24)19-30(28(32)20(2)33-26)17-16-21-10-6-4-7-11-21/h4-15,18,20,25H,3,16-17,19H2,1-2H3,(H,29,31)/t20-,25-/m1/s1.

What are the key properties of (2R)-N-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide?

(2R)-N-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide has a molecular weight of 442.56 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide is sourced from PubChem (CID 93121006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).