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

C29H31N3O3 — CID 93121889

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

1-[3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 93121889) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 1-[3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea
• PubChem CID: 93121889
• Molecular Formula: C29H31N3O3
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.24
• IUPAC Name: 1-[3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea
• SMILES: CC(C)c1ccc(NC(=O)Nc2ccc3c(c2)CN([C@H]2CCCc4ccccc42)C(=O)CO3)cc1
• InChI: InChI=1S/C29H31N3O3/c1-19(2)20-10-12-23(13-11-20)30-29(34)31-24-14-15-27-22(16-24)17-32(28(33)18-35-27)26-9-5-7-21-6-3-4-8-25(21)26/h3-4,6,8,10-16,19,26H,5,7,9,17-18H2,1-2H3,(H2,30,31,34)/t26-/m0/s1
• InChIKey: JELIDQCWGFOYIT-SANMLTNESA-N
• XLogP: 6.25
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea (CID 93121889) is 1-[3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea.

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

The canonical SMILES for 1-[3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea is CC(C)c1ccc(NC(=O)Nc2ccc3c(c2)CN([C@H]2CCCc4ccccc42)C(=O)CO3)cc1.

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

The InChIKey is JELIDQCWGFOYIT-SANMLTNESA-N. The full InChI is InChI=1S/C29H31N3O3/c1-19(2)20-10-12-23(13-11-20)30-29(34)31-24-14-15-27-22(16-24)17-32(28(33)18-35-27)26-9-5-7-21-6-3-4-8-25(21)26/h3-4,6,8,10-16,19,26H,5,7,9,17-18H2,1-2H3,(H2,30,31,34)/t26-/m0/s1.

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

1-[3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 469.59 g/mol, XLogP of 6.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 93121889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).