1-(3-chlorophenyl)-3-[(2R)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea

C24H28ClN3O3 — CID 93121828

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

1-(3-chlorophenyl)-3-[(2R)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea (PubChem CID 93121828) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(2R)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-3-[(2R)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
• PubChem CID: 93121828
• Molecular Formula: C24H28ClN3O3
• Molecular Weight: 441.96 g/mol
• Exact Mass: 441.18
• IUPAC Name: 1-(3-chlorophenyl)-3-[(2R)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
• SMILES: CC[C@H]1Oc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2CN(C2CCCCC2)C1=O
• InChI: InChI=1S/C24H28ClN3O3/c1-2-21-23(29)28(20-9-4-3-5-10-20)15-16-13-19(11-12-22(16)31-21)27-24(30)26-18-8-6-7-17(25)14-18/h6-8,11-14,20-21H,2-5,9-10,15H2,1H3,(H2,26,27,30)/t21-/m1/s1
• InChIKey: MZOBBBSYBMARLC-OAQYLSRUSA-N
• XLogP: 5.82
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.96
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-(3-chlorophenyl)-3-[(2R)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea (CID 93121828) is 1-(3-chlorophenyl)-3-[(2R)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea.

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

The canonical SMILES for 1-(3-chlorophenyl)-3-[(2R)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea is CC[C@H]1Oc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2CN(C2CCCCC2)C1=O.

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

The InChIKey is MZOBBBSYBMARLC-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-2-21-23(29)28(20-9-4-3-5-10-20)15-16-13-19(11-12-22(16)31-21)27-24(30)26-18-8-6-7-17(25)14-18/h6-8,11-14,20-21H,2-5,9-10,15H2,1H3,(H2,26,27,30)/t21-/m1/s1.

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

1-(3-chlorophenyl)-3-[(2R)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea has a molecular weight of 441.96 g/mol, XLogP of 5.82, 4 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)-4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea is sourced from PubChem (CID 93121828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).