1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-propan-2-yl-1-propylurea

C24H33FN6O2 — CID 42834269

About 1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-propan-2-yl-1-propylurea

1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-propan-2-yl-1-propylurea (PubChem CID 42834269) has the molecular formula C24H33FN6O2 and a molecular weight of 456.57 g/mol. Its IUPAC name is 1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-propan-2-yl-1-propylurea.

Molecular Properties

• Compound Name: 1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-propan-2-yl-1-propylurea
• PubChem CID: 42834269
• Molecular Formula: C24H33FN6O2
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.26
• IUPAC Name: 1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-propan-2-yl-1-propylurea
• SMILES: CCCN(CC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)C(=O)NC(C)C
• InChI: InChI=1S/C24H33FN6O2/c1-4-12-31(24(33)26-18(2)3)17-23(32)30-14-5-13-29(15-16-30)22-11-10-21(27-28-22)19-6-8-20(25)9-7-19/h6-11,18H,4-5,12-17H2,1-3H3,(H,26,33)
• InChIKey: IDAOUPPXRDJARC-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-propan-2-yl-1-propylurea?

The IUPAC name of 1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-propan-2-yl-1-propylurea (CID 42834269) is 1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-propan-2-yl-1-propylurea.

What is the SMILES notation for 1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-propan-2-yl-1-propylurea?

The canonical SMILES for 1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-propan-2-yl-1-propylurea is CCCN(CC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)C(=O)NC(C)C.

What is the InChIKey of 1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-propan-2-yl-1-propylurea?

The InChIKey is IDAOUPPXRDJARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN6O2/c1-4-12-31(24(33)26-18(2)3)17-23(32)30-14-5-13-29(15-16-30)22-11-10-21(27-28-22)19-6-8-20(25)9-7-19/h6-11,18H,4-5,12-17H2,1-3H3,(H,26,33).

What are the key properties of 1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-propan-2-yl-1-propylurea?

1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-propan-2-yl-1-propylurea has a molecular weight of 456.57 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-propan-2-yl-1-propylurea is sourced from PubChem (CID 42834269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).