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

C29H32FN5O3 — CID 46001373

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

N-(cyclopropylmethyl)-4-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (PubChem CID 46001373) has the molecular formula C29H32FN5O3 and a molecular weight of 517.61 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-4-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
• PubChem CID: 46001373
• Molecular Formula: C29H32FN5O3
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.25
• IUPAC Name: N-(cyclopropylmethyl)-4-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
• SMILES: COc1ccc(-c2ccc(N3CCCN(C(=O)CN(CC4CC4)C(=O)c4ccc(F)cc4)CC3)nn2)cc1
• InChI: InChI=1S/C29H32FN5O3/c1-38-25-11-7-22(8-12-25)26-13-14-27(32-31-26)33-15-2-16-34(18-17-33)28(36)20-35(19-21-3-4-21)29(37)23-5-9-24(30)10-6-23/h5-14,21H,2-4,15-20H2,1H3
• InChIKey: USMAHKHQBKSOHT-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 78.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(cyclopropylmethyl)-4-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (CID 46001373) is N-(cyclopropylmethyl)-4-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.

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

The canonical SMILES for N-(cyclopropylmethyl)-4-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is COc1ccc(-c2ccc(N3CCCN(C(=O)CN(CC4CC4)C(=O)c4ccc(F)cc4)CC3)nn2)cc1.

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

The InChIKey is USMAHKHQBKSOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O3/c1-38-25-11-7-22(8-12-25)26-13-14-27(32-31-26)33-15-2-16-34(18-17-33)28(36)20-35(19-21-3-4-21)29(37)23-5-9-24(30)10-6-23/h5-14,21H,2-4,15-20H2,1H3.

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

N-(cyclopropylmethyl)-4-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide has a molecular weight of 517.61 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-4-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 46001373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).