1-[(4-chlorophenyl)methyl]-3-(2-fluorophenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea

C29H30ClFN4O2 — CID 45488950

IUPAC1-[(4-chlorophenyl)methyl]-3-(2-fluorophenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
SMILESCOc1cc(NC(C)CCCN(Cc2ccc(Cl)cc2)C(=O)Nc2ccccc2F)c2ncccc2c1
InChIInChI=1S/C29H30ClFN4O2/c1-20(33-27-18-24(37-2)17-22-8-5-15-32-28(22)27)7-6-16-35(19-21-11-13-23(30)14-12-21)29(36)34-26-10-4-3-9-25(26)31/h3-5,8-15,17-18,20,33H,6-7,16,19H2,1-2H3,(H,34,36)
InChIKeyLDAQXINHLRVUBF-UHFFFAOYSA-N
MW521.04 g/mol
LogP7.35
Rot. Bonds10

About 1-[(4-chlorophenyl)methyl]-3-(2-fluorophenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea

1-[(4-chlorophenyl)methyl]-3-(2-fluorophenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea (PubChem CID 45488950) has the molecular formula C29H30ClFN4O2 and a molecular weight of 521.04 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(2-fluorophenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(2-fluorophenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
PubChem CID45488950
Molecular FormulaC29H30ClFN4O2
Molecular Weight521.04 g/mol
Exact Mass520.20
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(2-fluorophenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
SMILESCOc1cc(NC(C)CCCN(Cc2ccc(Cl)cc2)C(=O)Nc2ccccc2F)c2ncccc2c1
InChIInChI=1S/C29H30ClFN4O2/c1-20(33-27-18-24(37-2)17-22-8-5-15-32-28(22)27)7-6-16-35(19-21-11-13-23(30)14-12-21)29(36)34-26-10-4-3-9-25(26)31/h3-5,8-15,17-18,20,33H,6-7,16,19H2,1-2H3,(H,34,36)
InChIKeyLDAQXINHLRVUBF-UHFFFAOYSA-N
XLogP7.35
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.04
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2-fluorophenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2-fluorophenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea (CID 45488950) is 1-[(4-chlorophenyl)methyl]-3-(2-fluorophenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(2-fluorophenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(2-fluorophenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea is COc1cc(NC(C)CCCN(Cc2ccc(Cl)cc2)C(=O)Nc2ccccc2F)c2ncccc2c1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(2-fluorophenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea?
The InChIKey is LDAQXINHLRVUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN4O2/c1-20(33-27-18-24(37-2)17-22-8-5-15-32-28(22)27)7-6-16-35(19-21-11-13-23(30)14-12-21)29(36)34-26-10-4-3-9-25(26)31/h3-5,8-15,17-18,20,33H,6-7,16,19H2,1-2H3,(H,34,36).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(2-fluorophenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea?
1-[(4-chlorophenyl)methyl]-3-(2-fluorophenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea has a molecular weight of 521.04 g/mol, XLogP of 7.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(2-fluorophenyl)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea is sourced from PubChem (CID 45488950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).