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

C30H34FN5O4 — CID 42832791

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

2-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 42832791) has the molecular formula C30H34FN5O4 and a molecular weight of 547.63 g/mol. Its IUPAC name is 2-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 42832791
• Molecular Formula: C30H34FN5O4
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.26
• IUPAC Name: 2-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
• SMILES: COc1cccc(-c2ccc(N3CCCN(C(=O)CN(CC4CCCO4)C(=O)c4ccccc4F)CC3)nn2)c1
• InChI: InChI=1S/C30H34FN5O4/c1-39-23-8-4-7-22(19-23)27-12-13-28(33-32-27)34-14-6-15-35(17-16-34)29(37)21-36(20-24-9-5-18-40-24)30(38)25-10-2-3-11-26(25)31/h2-4,7-8,10-13,19,24H,5-6,9,14-18,20-21H2,1H3
• InChIKey: XRSAGTMNDZKPIJ-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 88.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide (CID 42832791) is 2-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide.

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

The canonical SMILES for 2-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide is COc1cccc(-c2ccc(N3CCCN(C(=O)CN(CC4CCCO4)C(=O)c4ccccc4F)CC3)nn2)c1.

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

The InChIKey is XRSAGTMNDZKPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O4/c1-39-23-8-4-7-22(19-23)27-12-13-28(33-32-27)34-14-6-15-35(17-16-34)29(37)21-36(20-24-9-5-18-40-24)30(38)25-10-2-3-11-26(25)31/h2-4,7-8,10-13,19,24H,5-6,9,14-18,20-21H2,1H3.

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

2-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 547.63 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 42832791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).