N-benzyl-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide

C32H32FN5O3 — CID 42832757

About N-benzyl-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide

N-benzyl-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (PubChem CID 42832757) has the molecular formula C32H32FN5O3 and a molecular weight of 553.64 g/mol. Its IUPAC name is N-benzyl-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-benzyl-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
• PubChem CID: 42832757
• Molecular Formula: C32H32FN5O3
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.25
• IUPAC Name: N-benzyl-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
• SMILES: COc1cccc(-c2ccc(N3CCCN(C(=O)CN(Cc4ccccc4)C(=O)c4cccc(F)c4)CC3)nn2)c1
• InChI: InChI=1S/C32H32FN5O3/c1-41-28-13-6-10-25(21-28)29-14-15-30(35-34-29)36-16-7-17-37(19-18-36)31(39)23-38(22-24-8-3-2-4-9-24)32(40)26-11-5-12-27(33)20-26/h2-6,8-15,20-21H,7,16-19,22-23H2,1H3
• InChIKey: PNHJJNFKQHMTQX-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-benzyl-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?

The IUPAC name of N-benzyl-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (CID 42832757) is N-benzyl-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.

What is the SMILES notation for N-benzyl-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?

The canonical SMILES for N-benzyl-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is COc1cccc(-c2ccc(N3CCCN(C(=O)CN(Cc4ccccc4)C(=O)c4cccc(F)c4)CC3)nn2)c1.

What is the InChIKey of N-benzyl-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?

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

What are the key properties of N-benzyl-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?

N-benzyl-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]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-benzyl-3-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 42832757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).