1-benzyl-3-(3-chlorophenyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea

C32H33ClN6O3 — CID 42832832

About 1-benzyl-3-(3-chlorophenyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea

1-benzyl-3-(3-chlorophenyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea (PubChem CID 42832832) has the molecular formula C32H33ClN6O3 and a molecular weight of 585.11 g/mol. Its IUPAC name is 1-benzyl-3-(3-chlorophenyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-(3-chlorophenyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea
• PubChem CID: 42832832
• Molecular Formula: C32H33ClN6O3
• Molecular Weight: 585.11 g/mol
• Exact Mass: 584.23
• IUPAC Name: 1-benzyl-3-(3-chlorophenyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea
• SMILES: COc1cccc(-c2ccc(N3CCCN(C(=O)CN(Cc4ccccc4)C(=O)Nc4cccc(Cl)c4)CC3)nn2)c1
• InChI: InChI=1S/C32H33ClN6O3/c1-42-28-13-5-10-25(20-28)29-14-15-30(36-35-29)37-16-7-17-38(19-18-37)31(40)23-39(22-24-8-3-2-4-9-24)32(41)34-27-12-6-11-26(33)21-27/h2-6,8-15,20-21H,7,16-19,22-23H2,1H3,(H,34,41)
• InChIKey: GOYQTAKJNOXWRB-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.11
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-chlorophenyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea?

The IUPAC name of 1-benzyl-3-(3-chlorophenyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea (CID 42832832) is 1-benzyl-3-(3-chlorophenyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea.

What is the SMILES notation for 1-benzyl-3-(3-chlorophenyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea?

The canonical SMILES for 1-benzyl-3-(3-chlorophenyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea is COc1cccc(-c2ccc(N3CCCN(C(=O)CN(Cc4ccccc4)C(=O)Nc4cccc(Cl)c4)CC3)nn2)c1.

What is the InChIKey of 1-benzyl-3-(3-chlorophenyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea?

The InChIKey is GOYQTAKJNOXWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN6O3/c1-42-28-13-5-10-25(20-28)29-14-15-30(36-35-29)37-16-7-17-38(19-18-37)31(40)23-39(22-24-8-3-2-4-9-24)32(41)34-27-12-6-11-26(33)21-27/h2-6,8-15,20-21H,7,16-19,22-23H2,1H3,(H,34,41).

What are the key properties of 1-benzyl-3-(3-chlorophenyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea?

1-benzyl-3-(3-chlorophenyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea has a molecular weight of 585.11 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-(3-chlorophenyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea is sourced from PubChem (CID 42832832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).