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

C27H38FN7O3 — CID 83281834

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

1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea (PubChem CID 83281834) has the molecular formula C27H38FN7O3 and a molecular weight of 527.65 g/mol. Its IUPAC name is 1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea.

Molecular Properties

• Compound Name: 1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea
• PubChem CID: 83281834
• Molecular Formula: C27H38FN7O3
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.30
• IUPAC Name: 1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea
• SMILES: CCCNC(=O)N(CCN1CCOCC1)CC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1
• InChI: InChI=1S/C27H38FN7O3/c1-2-10-29-27(37)35(14-13-32-17-19-38-20-18-32)21-26(36)34-12-3-11-33(15-16-34)25-9-8-24(30-31-25)22-4-6-23(28)7-5-22/h4-9H,2-3,10-21H2,1H3,(H,29,37)
• InChIKey: XNPMOSOHUKAXET-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 94.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-1-(2-morpholin-4-ylethyl)-3-propylurea?

The IUPAC name of 1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea (CID 83281834) is 1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea.

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

The canonical SMILES for 1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea is CCCNC(=O)N(CCN1CCOCC1)CC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1.

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

The InChIKey is XNPMOSOHUKAXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN7O3/c1-2-10-29-27(37)35(14-13-32-17-19-38-20-18-32)21-26(36)34-12-3-11-33(15-16-34)25-9-8-24(30-31-25)22-4-6-23(28)7-5-22/h4-9H,2-3,10-21H2,1H3,(H,29,37).

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

1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea has a molecular weight of 527.65 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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]-1-(2-morpholin-4-ylethyl)-3-propylurea is sourced from PubChem (CID 83281834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).