1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea

C30H33FN4O3 — CID 42709792

About 1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea

1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea (PubChem CID 42709792) has the molecular formula C30H33FN4O3 and a molecular weight of 516.62 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea.

Molecular Properties

• Compound Name: 1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
• PubChem CID: 42709792
• Molecular Formula: C30H33FN4O3
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.25
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
• SMILES: COc1ccc(NC(=O)N(CCCC(C)Nc2cc(OC)cc3cccnc23)Cc2ccc(F)cc2)cc1
• InChI: InChI=1S/C30H33FN4O3/c1-21(33-28-19-27(38-3)18-23-7-4-16-32-29(23)28)6-5-17-35(20-22-8-10-24(31)11-9-22)30(36)34-25-12-14-26(37-2)15-13-25/h4,7-16,18-19,21,33H,5-6,17,20H2,1-3H3,(H,34,36)
• InChIKey: JRYIOVCJDHJPKR-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 75.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea?

The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea (CID 42709792) is 1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea.

What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea?

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea is COc1ccc(NC(=O)N(CCCC(C)Nc2cc(OC)cc3cccnc23)Cc2ccc(F)cc2)cc1.

What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea?

The InChIKey is JRYIOVCJDHJPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O3/c1-21(33-28-19-27(38-3)18-23-7-4-16-32-29(23)28)6-5-17-35(20-22-8-10-24(31)11-9-22)30(36)34-25-12-14-26(37-2)15-13-25/h4,7-16,18-19,21,33H,5-6,17,20H2,1-3H3,(H,34,36).

What are the key properties of 1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea?

1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea has a molecular weight of 516.62 g/mol, XLogP of 6.71, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea is sourced from PubChem (CID 42709792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).