2-[5-[3-(aminomethyl)phenyl]-7-chloro-1-(9H-fluoren-2-ylmethyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide

C39H33ClFN3O3 — CID 69078361

About 2-[5-[3-(aminomethyl)phenyl]-7-chloro-1-(9H-fluoren-2-ylmethyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide

2-[5-[3-(aminomethyl)phenyl]-7-chloro-1-(9H-fluoren-2-ylmethyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide (PubChem CID 69078361) has the molecular formula C39H33ClFN3O3 and a molecular weight of 646.16 g/mol. Its IUPAC name is 2-[5-[3-(aminomethyl)phenyl]-7-chloro-1-(9H-fluoren-2-ylmethyl)-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-(9H-fluoren-2-ylmethyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
• PubChem CID: 69078361
• Molecular Formula: C39H33ClFN3O3
• Molecular Weight: 646.16 g/mol
• Exact Mass: 645.22
• IUPAC Name: 2-[5-[3-(aminomethyl)phenyl]-7-chloro-1-(9H-fluoren-2-ylmethyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
• SMILES: NCc1cccc(C2OC(CC(=O)NCc3ccccc3F)C(=O)N(Cc3ccc4c(c3)Cc3ccccc3-4)c3ccc(Cl)cc32)c1
• InChI: InChI=1S/C39H33ClFN3O3/c40-30-13-15-35-33(19-30)38(27-9-5-6-24(16-27)21-42)47-36(20-37(45)43-22-28-8-2-4-11-34(28)41)39(46)44(35)23-25-12-14-32-29(17-25)18-26-7-1-3-10-31(26)32/h1-17,19,36,38H,18,20-23,42H2,(H,43,45)
• InChIKey: LXRCQOPDCGWKRT-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 84.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.16
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(aminomethyl)phenyl]-7-chloro-1-(9H-fluoren-2-ylmethyl)-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-(9H-fluoren-2-ylmethyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide (CID 69078361) is 2-[5-[3-(aminomethyl)phenyl]-7-chloro-1-(9H-fluoren-2-ylmethyl)-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-(9H-fluoren-2-ylmethyl)-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-(9H-fluoren-2-ylmethyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide is NCc1cccc(C2OC(CC(=O)NCc3ccccc3F)C(=O)N(Cc3ccc4c(c3)Cc3ccccc3-4)c3ccc(Cl)cc32)c1.

What is the InChIKey of 2-[5-[3-(aminomethyl)phenyl]-7-chloro-1-(9H-fluoren-2-ylmethyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide?

The InChIKey is LXRCQOPDCGWKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33ClFN3O3/c40-30-13-15-35-33(19-30)38(27-9-5-6-24(16-27)21-42)47-36(20-37(45)43-22-28-8-2-4-11-34(28)41)39(46)44(35)23-25-12-14-32-29(17-25)18-26-7-1-3-10-31(26)32/h1-17,19,36,38H,18,20-23,42H2,(H,43,45).

What are the key properties of 2-[5-[3-(aminomethyl)phenyl]-7-chloro-1-(9H-fluoren-2-ylmethyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide?

2-[5-[3-(aminomethyl)phenyl]-7-chloro-1-(9H-fluoren-2-ylmethyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide has a molecular weight of 646.16 g/mol, XLogP of 7.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-(aminomethyl)phenyl]-7-chloro-1-(9H-fluoren-2-ylmethyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 69078361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).