4-fluoro-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C30H34FN5O3 — CID 93156582

About 4-fluoro-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

4-fluoro-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 93156582) has the molecular formula C30H34FN5O3 and a molecular weight of 531.63 g/mol. Its IUPAC name is 4-fluoro-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
• PubChem CID: 93156582
• Molecular Formula: C30H34FN5O3
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.26
• IUPAC Name: 4-fluoro-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
• SMILES: Cc1ccc(-c2ccc(N3CCCN(C(=O)CN(C[C@@H]4CCCO4)C(=O)c4ccc(F)cc4)CC3)nn2)cc1
• InChI: InChI=1S/C30H34FN5O3/c1-22-5-7-23(8-6-22)27-13-14-28(33-32-27)34-15-3-16-35(18-17-34)29(37)21-36(20-26-4-2-19-39-26)30(38)24-9-11-25(31)12-10-24/h5-14,26H,2-4,15-21H2,1H3/t26-/m0/s1
• InChIKey: ATKCRMZOFYAURU-SANMLTNESA-N
• XLogP: 3.95
• TPSA: 78.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 93156582) is 4-fluoro-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

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

The canonical SMILES for 4-fluoro-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is Cc1ccc(-c2ccc(N3CCCN(C(=O)CN(C[C@@H]4CCCO4)C(=O)c4ccc(F)cc4)CC3)nn2)cc1.

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

The InChIKey is ATKCRMZOFYAURU-SANMLTNESA-N. The full InChI is InChI=1S/C30H34FN5O3/c1-22-5-7-23(8-6-22)27-13-14-28(33-32-27)34-15-3-16-35(18-17-34)29(37)21-36(20-26-4-2-19-39-26)30(38)24-9-11-25(31)12-10-24/h5-14,26H,2-4,15-21H2,1H3/t26-/m0/s1.

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

4-fluoro-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 531.63 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 93156582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).