1-(5-chloro-2-methoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea

C21H20ClFN4O2 — CID 53110700

IUPAC1-(5-chloro-2-methoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea
SMILESCOc1ccc(Cl)cc1NC(=O)Nc1cc(F)c2nc(N3CCCC3)ccc2c1
InChIInChI=1S/C21H20ClFN4O2/c1-29-18-6-5-14(22)11-17(18)25-21(28)24-15-10-13-4-7-19(27-8-2-3-9-27)26-20(13)16(23)12-15/h4-7,10-12H,2-3,8-9H2,1H3,(H2,24,25,28)
InChIKeyFHAWZGZBZOQAIH-UHFFFAOYSA-N
MW414.87 g/mol
LogP5.28
Rot. Bonds4

About 1-(5-chloro-2-methoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea

1-(5-chloro-2-methoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea (PubChem CID 53110700) has the molecular formula C21H20ClFN4O2 and a molecular weight of 414.87 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea
PubChem CID53110700
Molecular FormulaC21H20ClFN4O2
Molecular Weight414.87 g/mol
Exact Mass414.13
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea
SMILESCOc1ccc(Cl)cc1NC(=O)Nc1cc(F)c2nc(N3CCCC3)ccc2c1
InChIInChI=1S/C21H20ClFN4O2/c1-29-18-6-5-14(22)11-17(18)25-21(28)24-15-10-13-4-7-19(27-8-2-3-9-27)26-20(13)16(23)12-15/h4-7,10-12H,2-3,8-9H2,1H3,(H2,24,25,28)
InChIKeyFHAWZGZBZOQAIH-UHFFFAOYSA-N
XLogP5.28
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.87
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea
CID 53110693
1-(3-chloro-4-fluorophenyl)-3-(8-fluoro-2-piperidin-1-ylquinolin-6-yl)urea
CID 53110758
1-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-3-propylurea
CID 53110728
1-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-3-[(4-methylphenyl)methyl]urea
CID 53110725
1-(5-chloro-2-methoxyphenyl)-3-[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]urea
CID 71840001
1-(5-chloro-2-methoxyphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea
CID 71790148
2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 53142156
1-(3-bromophenyl)-3-(8-fluoro-2-morpholin-4-ylquinolin-6-yl)urea
CID 53043861
1-(5-chloro-2-methoxyphenyl)-3-(1H-indazol-6-yl)urea
CID 108875557
1-(5-chloro-2-methoxyphenyl)-3-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea
CID 122357104
4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 91077574
N-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-2-fluorobenzamide
CID 141024299

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea (CID 53110700) is 1-(5-chloro-2-methoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea is COc1ccc(Cl)cc1NC(=O)Nc1cc(F)c2nc(N3CCCC3)ccc2c1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea?
The InChIKey is FHAWZGZBZOQAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O2/c1-29-18-6-5-14(22)11-17(18)25-21(28)24-15-10-13-4-7-19(27-8-2-3-9-27)26-20(13)16(23)12-15/h4-7,10-12H,2-3,8-9H2,1H3,(H2,24,25,28).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea?
1-(5-chloro-2-methoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea has a molecular weight of 414.87 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea is sourced from PubChem (CID 53110700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).