3-[3-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-5-yl]-2-methoxyphenoxy]propylcarbamic acid

C38H39ClFN3O9 — CID 23110457

About 3-[3-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-5-yl]-2-methoxyphenoxy]propylcarbamic acid

3-[3-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-5-yl]-2-methoxyphenoxy]propylcarbamic acid (PubChem CID 23110457) has the molecular formula C38H39ClFN3O9 and a molecular weight of 736.19 g/mol. Its IUPAC name is 3-[3-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-5-yl]-2-methoxyphenoxy]propylcarbamic acid.

Molecular Properties

• Compound Name: 3-[3-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-5-yl]-2-methoxyphenoxy]propylcarbamic acid
• PubChem CID: 23110457
• Molecular Formula: C38H39ClFN3O9
• Molecular Weight: 736.19 g/mol
• Exact Mass: 735.24
• IUPAC Name: 3-[3-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-5-yl]-2-methoxyphenoxy]propylcarbamic acid
• SMILES: COc1ccc(CN2C(=O)C(CC(=O)NCc3ccccc3F)OC(c3cccc(OCCCNC(=O)O)c3OC)c3cc(Cl)ccc32)c(OC)c1
• InChI: InChI=1S/C38H39ClFN3O9/c1-48-26-14-12-24(32(19-26)49-2)22-43-30-15-13-25(39)18-28(30)35(27-9-6-11-31(36(27)50-3)51-17-7-16-41-38(46)47)52-33(37(43)45)20-34(44)42-21-23-8-4-5-10-29(23)40/h4-6,8-15,18-19,33,35,41H,7,16-17,20-22H2,1-3H3,(H,42,44)(H,46,47)
• InChIKey: XKKAQYDHSPPQJX-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 144.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.19
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-5-yl]-2-methoxyphenoxy]propylcarbamic acid?

The IUPAC name of 3-[3-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-5-yl]-2-methoxyphenoxy]propylcarbamic acid (CID 23110457) is 3-[3-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-5-yl]-2-methoxyphenoxy]propylcarbamic acid.

What is the SMILES notation for 3-[3-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-5-yl]-2-methoxyphenoxy]propylcarbamic acid?

The canonical SMILES for 3-[3-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-5-yl]-2-methoxyphenoxy]propylcarbamic acid is COc1ccc(CN2C(=O)C(CC(=O)NCc3ccccc3F)OC(c3cccc(OCCCNC(=O)O)c3OC)c3cc(Cl)ccc32)c(OC)c1.

What is the InChIKey of 3-[3-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-5-yl]-2-methoxyphenoxy]propylcarbamic acid?

The InChIKey is XKKAQYDHSPPQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39ClFN3O9/c1-48-26-14-12-24(32(19-26)49-2)22-43-30-15-13-25(39)18-28(30)35(27-9-6-11-31(36(27)50-3)51-17-7-16-41-38(46)47)52-33(37(43)45)20-34(44)42-21-23-8-4-5-10-29(23)40/h4-6,8-15,18-19,33,35,41H,7,16-17,20-22H2,1-3H3,(H,42,44)(H,46,47).

What are the key properties of 3-[3-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-5-yl]-2-methoxyphenoxy]propylcarbamic acid?

3-[3-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-5-yl]-2-methoxyphenoxy]propylcarbamic acid has a molecular weight of 736.19 g/mol, XLogP of 6.27, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepin-5-yl]-2-methoxyphenoxy]propylcarbamic acid is sourced from PubChem (CID 23110457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).