3-(3-chlorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-prop-2-enylurea

C27H28ClFN6O2 — CID 42835273

About 3-(3-chlorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-prop-2-enylurea

3-(3-chlorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-prop-2-enylurea (PubChem CID 42835273) has the molecular formula C27H28ClFN6O2 and a molecular weight of 523.01 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-prop-2-enylurea.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-prop-2-enylurea
• PubChem CID: 42835273
• Molecular Formula: C27H28ClFN6O2
• Molecular Weight: 523.01 g/mol
• Exact Mass: 522.19
• IUPAC Name: 3-(3-chlorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-prop-2-enylurea
• SMILES: C=CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C27H28ClFN6O2/c1-2-13-35(27(37)30-23-6-3-5-21(28)18-23)19-26(36)34-15-4-14-33(16-17-34)25-12-11-24(31-32-25)20-7-9-22(29)10-8-20/h2-3,5-12,18H,1,4,13-17,19H2,(H,30,37)
• InChIKey: UXJXARPETJCJLL-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.01
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(3-chlorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-prop-2-enylurea (CID 42835273) is 3-(3-chlorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-prop-2-enylurea.

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

The canonical SMILES for 3-(3-chlorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-prop-2-enylurea is C=CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)C(=O)Nc1cccc(Cl)c1.

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

The InChIKey is UXJXARPETJCJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O2/c1-2-13-35(27(37)30-23-6-3-5-21(28)18-23)19-26(36)34-15-4-14-33(16-17-34)25-12-11-24(31-32-25)20-7-9-22(29)10-8-20/h2-3,5-12,18H,1,4,13-17,19H2,(H,30,37).

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

3-(3-chlorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-prop-2-enylurea has a molecular weight of 523.01 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-1-prop-2-enylurea is sourced from PubChem (CID 42835273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).