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

C31H39FN6O3 — CID 46001357

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

N-[2-(diethylamino)ethyl]-2-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (PubChem CID 46001357) has the molecular formula C31H39FN6O3 and a molecular weight of 562.69 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-2-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
• PubChem CID: 46001357
• Molecular Formula: C31H39FN6O3
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.31
• IUPAC Name: N-[2-(diethylamino)ethyl]-2-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
• SMILES: CCN(CC)CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)C(=O)c1ccccc1F
• InChI: InChI=1S/C31H39FN6O3/c1-4-35(5-2)19-20-38(31(40)26-9-6-7-10-27(26)32)23-30(39)37-18-8-17-36(21-22-37)29-16-15-28(33-34-29)24-11-13-25(41-3)14-12-24/h6-7,9-16H,4-5,8,17-23H2,1-3H3
• InChIKey: CZLBPDNXRLFZMM-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 82.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-(diethylamino)ethyl]-2-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (CID 46001357) is N-[2-(diethylamino)ethyl]-2-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-[2-(diethylamino)ethyl]-2-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-2-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is CCN(CC)CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)C(=O)c1ccccc1F.

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

The InChIKey is CZLBPDNXRLFZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN6O3/c1-4-35(5-2)19-20-38(31(40)26-9-6-7-10-27(26)32)23-30(39)37-18-8-17-36(21-22-37)29-16-15-28(33-34-29)24-11-13-25(41-3)14-12-24/h6-7,9-16H,4-5,8,17-23H2,1-3H3.

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

N-[2-(diethylamino)ethyl]-2-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide has a molecular weight of 562.69 g/mol, XLogP of 3.81, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-2-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 46001357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).