N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide

C32H32FN5O3 — CID 46000551

About N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide

N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide (PubChem CID 46000551) has the molecular formula C32H32FN5O3 and a molecular weight of 553.64 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide
• PubChem CID: 46000551
• Molecular Formula: C32H32FN5O3
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.25
• IUPAC Name: N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide
• SMILES: COc1ccc(C(=O)N(CC(=O)N2CCCN(c3ccc(-c4ccccc4)nn3)CC2)Cc2ccc(F)cc2)cc1
• InChI: InChI=1S/C32H32FN5O3/c1-41-28-14-10-26(11-15-28)32(40)38(22-24-8-12-27(33)13-9-24)23-31(39)37-19-5-18-36(20-21-37)30-17-16-29(34-35-30)25-6-3-2-4-7-25/h2-4,6-17H,5,18-23H2,1H3
• InChIKey: VUANYJXXKPHYKU-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 78.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide (CID 46000551) is N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide is COc1ccc(C(=O)N(CC(=O)N2CCCN(c3ccc(-c4ccccc4)nn3)CC2)Cc2ccc(F)cc2)cc1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide?

The InChIKey is VUANYJXXKPHYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O3/c1-41-28-14-10-26(11-15-28)32(40)38(22-24-8-12-27(33)13-9-24)23-31(39)37-19-5-18-36(20-21-37)30-17-16-29(34-35-30)25-6-3-2-4-7-25/h2-4,6-17H,5,18-23H2,1H3.

What are the key properties of N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide?

N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide has a molecular weight of 553.64 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide is sourced from PubChem (CID 46000551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).