2-[5-[3-(aminomethyl)phenyl]-7-chloro-1-[[5-(2-methoxyphenyl)furan-2-yl]methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide

C37H33ClFN3O5 — CID 69077016

About 2-[5-[3-(aminomethyl)phenyl]-7-chloro-1-[[5-(2-methoxyphenyl)furan-2-yl]methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide

2-[5-[3-(aminomethyl)phenyl]-7-chloro-1-[[5-(2-methoxyphenyl)furan-2-yl]methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide (PubChem CID 69077016) has the molecular formula C37H33ClFN3O5 and a molecular weight of 654.14 g/mol. Its IUPAC name is 2-[5-[3-(aminomethyl)phenyl]-7-chloro-1-[[5-(2-methoxyphenyl)furan-2-yl]methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[3-(aminomethyl)phenyl]-7-chloro-1-[[5-(2-methoxyphenyl)furan-2-yl]methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
• PubChem CID: 69077016
• Molecular Formula: C37H33ClFN3O5
• Molecular Weight: 654.14 g/mol
• Exact Mass: 653.21
• IUPAC Name: 2-[5-[3-(aminomethyl)phenyl]-7-chloro-1-[[5-(2-methoxyphenyl)furan-2-yl]methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
• SMILES: COc1ccccc1-c1ccc(CN2C(=O)C(CC(=O)NCc3ccccc3F)OC(c3cccc(CN)c3)c3cc(Cl)ccc32)o1
• InChI: InChI=1S/C37H33ClFN3O5/c1-45-32-12-5-3-10-28(32)33-16-14-27(46-33)22-42-31-15-13-26(38)18-29(31)36(24-9-6-7-23(17-24)20-40)47-34(37(42)44)19-35(43)41-21-25-8-2-4-11-30(25)39/h2-18,34,36H,19-22,40H2,1H3,(H,41,43)
• InChIKey: MLTFBEBCSMJSIR-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 107.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.14
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[5-[3-(aminomethyl)phenyl]-7-chloro-1-[[5-(2-methoxyphenyl)furan-2-yl]methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide (CID 69077016) is 2-[5-[3-(aminomethyl)phenyl]-7-chloro-1-[[5-(2-methoxyphenyl)furan-2-yl]methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide.

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

The canonical SMILES for 2-[5-[3-(aminomethyl)phenyl]-7-chloro-1-[[5-(2-methoxyphenyl)furan-2-yl]methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide is COc1ccccc1-c1ccc(CN2C(=O)C(CC(=O)NCc3ccccc3F)OC(c3cccc(CN)c3)c3cc(Cl)ccc32)o1.

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

The InChIKey is MLTFBEBCSMJSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33ClFN3O5/c1-45-32-12-5-3-10-28(32)33-16-14-27(46-33)22-42-31-15-13-26(38)18-29(31)36(24-9-6-7-23(17-24)20-40)47-34(37(42)44)19-35(43)41-21-25-8-2-4-11-30(25)39/h2-18,34,36H,19-22,40H2,1H3,(H,41,43).

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

2-[5-[3-(aminomethyl)phenyl]-7-chloro-1-[[5-(2-methoxyphenyl)furan-2-yl]methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide has a molecular weight of 654.14 g/mol, XLogP of 6.93, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-(aminomethyl)phenyl]-7-chloro-1-[[5-(2-methoxyphenyl)furan-2-yl]methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 69077016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).