3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea

C26H30FN3O2 — CID 1138217

About 3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea

3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea (PubChem CID 1138217) has the molecular formula C26H30FN3O2 and a molecular weight of 435.54 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea.

Molecular Properties

• Compound Name: 3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea
• PubChem CID: 1138217
• Molecular Formula: C26H30FN3O2
• Molecular Weight: 435.54 g/mol
• Exact Mass: 435.23
• IUPAC Name: 3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea
• SMILES: Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=O)NC3CCCCC3)cc12
• InChI: InChI=1S/C26H30FN3O2/c1-17-8-9-18(2)24-23(17)14-20(25(31)29-24)16-30(15-19-10-12-21(27)13-11-19)26(32)28-22-6-4-3-5-7-22/h8-14,22H,3-7,15-16H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: HYUASXAUHYCVDM-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 65.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.54
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea?

The IUPAC name of 3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea (CID 1138217) is 3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea.

What is the SMILES notation for 3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea?

The canonical SMILES for 3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea is Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=O)NC3CCCCC3)cc12.

What is the InChIKey of 3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea?

The InChIKey is HYUASXAUHYCVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O2/c1-17-8-9-18(2)24-23(17)14-20(25(31)29-24)16-30(15-19-10-12-21(27)13-11-19)26(32)28-22-6-4-3-5-7-22/h8-14,22H,3-7,15-16H2,1-2H3,(H,28,32)(H,29,31).

What are the key properties of 3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea?

3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea has a molecular weight of 435.54 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 1138217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).