1-[(2S)-2-ethyl-3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea

C29H33N3O3 — CID 93124606

About 1-[(2S)-2-ethyl-3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea

1-[(2S)-2-ethyl-3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 93124606) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 1-[(2S)-2-ethyl-3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

• Compound Name: 1-[(2S)-2-ethyl-3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea
• PubChem CID: 93124606
• Molecular Formula: C29H33N3O3
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.25
• IUPAC Name: 1-[(2S)-2-ethyl-3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea
• SMILES: CC[C@@H]1Oc2ccc(NC(=O)Nc3ccc(C(C)C)cc3)cc2CN([C@H](C)c2ccccc2)C1=O
• InChI: InChI=1S/C29H33N3O3/c1-5-26-28(33)32(20(4)22-9-7-6-8-10-22)18-23-17-25(15-16-27(23)35-26)31-29(34)30-24-13-11-21(12-14-24)19(2)3/h6-17,19-20,26H,5,18H2,1-4H3,(H2,30,31,34)/t20-,26+/m1/s1
• InChIKey: UAGDUTFUHFXXFI-IBVKSMDESA-N
• XLogP: 6.71
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-ethyl-3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea?

The IUPAC name of 1-[(2S)-2-ethyl-3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea (CID 93124606) is 1-[(2S)-2-ethyl-3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea.

What is the SMILES notation for 1-[(2S)-2-ethyl-3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea?

The canonical SMILES for 1-[(2S)-2-ethyl-3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea is CC[C@@H]1Oc2ccc(NC(=O)Nc3ccc(C(C)C)cc3)cc2CN([C@H](C)c2ccccc2)C1=O.

What is the InChIKey of 1-[(2S)-2-ethyl-3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea?

The InChIKey is UAGDUTFUHFXXFI-IBVKSMDESA-N. The full InChI is InChI=1S/C29H33N3O3/c1-5-26-28(33)32(20(4)22-9-7-6-8-10-22)18-23-17-25(15-16-27(23)35-26)31-29(34)30-24-13-11-21(12-14-24)19(2)3/h6-17,19-20,26H,5,18H2,1-4H3,(H2,30,31,34)/t20-,26+/m1/s1.

What are the key properties of 1-[(2S)-2-ethyl-3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea?

1-[(2S)-2-ethyl-3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 471.60 g/mol, XLogP of 6.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-ethyl-3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 93124606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).