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

C30H34FN5O4 — CID 42835214

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

N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 42835214) has the molecular formula C30H34FN5O4 and a molecular weight of 547.63 g/mol. Its IUPAC name is N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 42835214
• Molecular Formula: C30H34FN5O4
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.26
• IUPAC Name: N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
• SMILES: COc1ccc(C(=O)N(CC(=O)N2CCCN(c3ccc(-c4ccc(F)cc4)nn3)CC2)CC2CCCO2)cc1
• InChI: InChI=1S/C30H34FN5O4/c1-39-25-11-7-23(8-12-25)30(38)36(20-26-4-2-19-40-26)21-29(37)35-16-3-15-34(17-18-35)28-14-13-27(32-33-28)22-5-9-24(31)10-6-22/h5-14,26H,2-4,15-21H2,1H3
• InChIKey: GRBQKOPVXMEFJR-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 N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide?

The IUPAC name of N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide (CID 42835214) is N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide.

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

The canonical SMILES for N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide is COc1ccc(C(=O)N(CC(=O)N2CCCN(c3ccc(-c4ccc(F)cc4)nn3)CC2)CC2CCCO2)cc1.

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

The InChIKey is GRBQKOPVXMEFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O4/c1-39-25-11-7-23(8-12-25)30(38)36(20-26-4-2-19-40-26)21-29(37)35-16-3-15-34(17-18-35)28-14-13-27(32-33-28)22-5-9-24(31)10-6-22/h5-14,26H,2-4,15-21H2,1H3.

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

N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxy-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 N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 42835214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).