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

C29H35FN6O3 — CID 42834039

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

1-[(4-fluorophenyl)methyl]-1-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-propylurea (PubChem CID 42834039) has the molecular formula C29H35FN6O3 and a molecular weight of 534.64 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-propylurea.

Molecular Properties

• Compound Name: 1-[(4-fluorophenyl)methyl]-1-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-propylurea
• PubChem CID: 42834039
• Molecular Formula: C29H35FN6O3
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.28
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-1-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-propylurea
• SMILES: CCCNC(=O)N(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)Cc1ccc(F)cc1
• InChI: InChI=1S/C29H35FN6O3/c1-3-15-31-29(38)36(20-22-5-9-24(30)10-6-22)21-28(37)35-17-4-16-34(18-19-35)27-14-13-26(32-33-27)23-7-11-25(39-2)12-8-23/h5-14H,3-4,15-21H2,1-2H3,(H,31,38)
• InChIKey: GSMDPUOXNRAUQY-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(4-fluorophenyl)methyl]-1-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-propylurea (CID 42834039) is 1-[(4-fluorophenyl)methyl]-1-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-propylurea.

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

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-propylurea is CCCNC(=O)N(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)Cc1ccc(F)cc1.

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

The InChIKey is GSMDPUOXNRAUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O3/c1-3-15-31-29(38)36(20-22-5-9-24(30)10-6-22)21-28(37)35-17-4-16-34(18-19-35)27-14-13-26(32-33-27)23-7-11-25(39-2)12-8-23/h5-14H,3-4,15-21H2,1-2H3,(H,31,38).

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

1-[(4-fluorophenyl)methyl]-1-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-propylurea has a molecular weight of 534.64 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-1-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-propylurea is sourced from PubChem (CID 42834039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).