1-(3-chlorophenyl)-3-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]urea

C27H26ClN3O3 — CID 93121808

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

1-(3-chlorophenyl)-3-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]urea (PubChem CID 93121808) has the molecular formula C27H26ClN3O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]urea.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-3-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]urea
• PubChem CID: 93121808
• Molecular Formula: C27H26ClN3O3
• Molecular Weight: 475.98 g/mol
• Exact Mass: 475.17
• IUPAC Name: 1-(3-chlorophenyl)-3-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]urea
• SMILES: C[C@H]1Oc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2CN([C@H]2CCCc3ccccc32)C1=O
• InChI: InChI=1S/C27H26ClN3O3/c1-17-26(32)31(24-11-4-7-18-6-2-3-10-23(18)24)16-19-14-22(12-13-25(19)34-17)30-27(33)29-21-9-5-8-20(28)15-21/h2-3,5-6,8-10,12-15,17,24H,4,7,11,16H2,1H3,(H2,29,30,33)/t17-,24+/m1/s1
• InChIKey: OTVIOXGVEPPTOU-OSPHWJPCSA-N
• XLogP: 6.17
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.98
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-(3-chlorophenyl)-3-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]urea (CID 93121808) is 1-(3-chlorophenyl)-3-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]urea.

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

The canonical SMILES for 1-(3-chlorophenyl)-3-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]urea is C[C@H]1Oc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2CN([C@H]2CCCc3ccccc32)C1=O.

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

The InChIKey is OTVIOXGVEPPTOU-OSPHWJPCSA-N. The full InChI is InChI=1S/C27H26ClN3O3/c1-17-26(32)31(24-11-4-7-18-6-2-3-10-23(18)24)16-19-14-22(12-13-25(19)34-17)30-27(33)29-21-9-5-8-20(28)15-21/h2-3,5-6,8-10,12-15,17,24H,4,7,11,16H2,1H3,(H2,29,30,33)/t17-,24+/m1/s1.

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

1-(3-chlorophenyl)-3-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]urea has a molecular weight of 475.98 g/mol, XLogP of 6.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-3-[(2R)-2-methyl-3-oxo-4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-1,4-benzoxazepin-7-yl]urea is sourced from PubChem (CID 93121808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).