1-(4-ethoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea

C22H23FN4O2 — CID 53110709

IUPAC1-(4-ethoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea
SMILESCCOc1ccc(NC(=O)Nc2cc(F)c3nc(N4CCCC4)ccc3c2)cc1
InChIInChI=1S/C22H23FN4O2/c1-2-29-18-8-6-16(7-9-18)24-22(28)25-17-13-15-5-10-20(27-11-3-4-12-27)26-21(15)19(23)14-17/h5-10,13-14H,2-4,11-12H2,1H3,(H2,24,25,28)
InChIKeyPSWXJXDLWKSLPL-UHFFFAOYSA-N
MW394.45 g/mol
LogP5.02
Rot. Bonds5

About 1-(4-ethoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea

1-(4-ethoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea (PubChem CID 53110709) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea
PubChem CID53110709
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name1-(4-ethoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea
SMILESCCOc1ccc(NC(=O)Nc2cc(F)c3nc(N4CCCC4)ccc3c2)cc1
InChIInChI=1S/C22H23FN4O2/c1-2-29-18-8-6-16(7-9-18)24-22(28)25-17-13-15-5-10-20(27-11-3-4-12-27)26-21(15)19(23)14-17/h5-10,13-14H,2-4,11-12H2,1H3,(H2,24,25,28)
InChIKeyPSWXJXDLWKSLPL-UHFFFAOYSA-N
XLogP5.02
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.45
LogP ≤ 55.02
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-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-3-propylurea
CID 53110728
ethyl (2S)-2-[(8-fluoro-2-piperidin-1-ylquinolin-6-yl)carbamoylamino]propanoate
CID 95086547
ethyl 2-[(8-fluoro-2-piperidin-1-ylquinolin-6-yl)carbamoylamino]propanoate
CID 53110797
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-[(4-methylphenyl)methyl]urea
CID 53110725
1-(5-chloro-2-methoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea
CID 53110700
ethyl (3R)-3-[(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)carbamoylamino]-3-phenylpropanoate
CID 95086537
1-(3,4-dimethylphenyl)-3-(8-fluoro-2-morpholin-4-ylquinolin-6-yl)urea
CID 53110801
N-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-2-methylbenzamide
CID 50830209
1-(3-bromophenyl)-3-(8-fluoro-2-morpholin-4-ylquinolin-6-yl)urea
CID 53043861
1-(2-bromophenyl)-3-(8-fluoro-2-morpholin-4-ylquinolin-6-yl)urea
CID 53110812

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea (CID 53110709) is 1-(4-ethoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea is CCOc1ccc(NC(=O)Nc2cc(F)c3nc(N4CCCC4)ccc3c2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea?
The InChIKey is PSWXJXDLWKSLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-2-29-18-8-6-16(7-9-18)24-22(28)25-17-13-15-5-10-20(27-11-3-4-12-27)26-21(15)19(23)14-17/h5-10,13-14H,2-4,11-12H2,1H3,(H2,24,25,28).
What are the key properties of 1-(4-ethoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea?
1-(4-ethoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea has a molecular weight of 394.45 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea is sourced from PubChem (CID 53110709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).