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

C31H29F2N5O2 — CID 46000554

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

3-fluoro-N-[(4-fluorophenyl)methyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide (PubChem CID 46000554) has the molecular formula C31H29F2N5O2 and a molecular weight of 541.60 g/mol. Its IUPAC name is 3-fluoro-N-[(4-fluorophenyl)methyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[(4-fluorophenyl)methyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide
• PubChem CID: 46000554
• Molecular Formula: C31H29F2N5O2
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.23
• IUPAC Name: 3-fluoro-N-[(4-fluorophenyl)methyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide
• SMILES: O=C(CN(Cc1ccc(F)cc1)C(=O)c1cccc(F)c1)N1CCCN(c2ccc(-c3ccccc3)nn2)CC1
• InChI: InChI=1S/C31H29F2N5O2/c32-26-12-10-23(11-13-26)21-38(31(40)25-8-4-9-27(33)20-25)22-30(39)37-17-5-16-36(18-19-37)29-15-14-28(34-35-29)24-6-2-1-3-7-24/h1-4,6-15,20H,5,16-19,21-22H2
• InChIKey: VPQSXCZAURGSSG-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 69.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-N-[(4-fluorophenyl)methyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide (CID 46000554) is 3-fluoro-N-[(4-fluorophenyl)methyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide.

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

The canonical SMILES for 3-fluoro-N-[(4-fluorophenyl)methyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide is O=C(CN(Cc1ccc(F)cc1)C(=O)c1cccc(F)c1)N1CCCN(c2ccc(-c3ccccc3)nn2)CC1.

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

The InChIKey is VPQSXCZAURGSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N5O2/c32-26-12-10-23(11-13-26)21-38(31(40)25-8-4-9-27(33)20-25)22-30(39)37-17-5-16-36(18-19-37)29-15-14-28(34-35-29)24-6-2-1-3-7-24/h1-4,6-15,20H,5,16-19,21-22H2.

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

3-fluoro-N-[(4-fluorophenyl)methyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide has a molecular weight of 541.60 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[(4-fluorophenyl)methyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide is sourced from PubChem (CID 46000554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).