2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide

C38H48ClFN4O5 — CID 23110526

About 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide

2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide (PubChem CID 23110526) has the molecular formula C38H48ClFN4O5 and a molecular weight of 695.28 g/mol. Its IUPAC name is 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
• PubChem CID: 23110526
• Molecular Formula: C38H48ClFN4O5
• Molecular Weight: 695.28 g/mol
• Exact Mass: 694.33
• IUPAC Name: 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
• SMILES: COc1c(OCCCN2CCN(C)CC2)cccc1C1OC(CC(=O)NCc2ccccc2F)C(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
• InChI: InChI=1S/C38H48ClFN4O5/c1-38(2,3)25-44-31-15-14-27(39)22-29(31)35(49-33(37(44)46)23-34(45)41-24-26-10-6-7-12-30(26)40)28-11-8-13-32(36(28)47-5)48-21-9-16-43-19-17-42(4)18-20-43/h6-8,10-15,22,33,35H,9,16-21,23-25H2,1-5H3,(H,41,45)
• InChIKey: HWXLVUALIZGTNN-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 83.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.28
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide?

The IUPAC name of 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide (CID 23110526) is 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide.

What is the SMILES notation for 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide?

The canonical SMILES for 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide is COc1c(OCCCN2CCN(C)CC2)cccc1C1OC(CC(=O)NCc2ccccc2F)C(=O)N(CC(C)(C)C)c2ccc(Cl)cc21.

What is the InChIKey of 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide?

The InChIKey is HWXLVUALIZGTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48ClFN4O5/c1-38(2,3)25-44-31-15-14-27(39)22-29(31)35(49-33(37(44)46)23-34(45)41-24-26-10-6-7-12-30(26)40)28-11-8-13-32(36(28)47-5)48-21-9-16-43-19-17-42(4)18-20-43/h6-8,10-15,22,33,35H,9,16-21,23-25H2,1-5H3,(H,41,45).

What are the key properties of 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide?

2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide has a molecular weight of 695.28 g/mol, XLogP of 6.08, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 23110526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).