1-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-3-[(4-methylphenyl)methyl]urea

C22H23FN4O — CID 53110725

IUPAC1-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-3-[(4-methylphenyl)methyl]urea
SMILESCc1ccc(CNC(=O)Nc2cc(F)c3nc(N4CCCC4)ccc3c2)cc1
InChIInChI=1S/C22H23FN4O/c1-15-4-6-16(7-5-15)14-24-22(28)25-18-12-17-8-9-20(27-10-2-3-11-27)26-21(17)19(23)13-18/h4-9,12-13H,2-3,10-11,14H2,1H3,(H2,24,25,28)
InChIKeyMYYRKWHINQECFF-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.60
Rot. Bonds4

About 1-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-3-[(4-methylphenyl)methyl]urea

1-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-3-[(4-methylphenyl)methyl]urea (PubChem CID 53110725) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is 1-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-3-[(4-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-3-[(4-methylphenyl)methyl]urea
PubChem CID53110725
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name1-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-3-[(4-methylphenyl)methyl]urea
SMILESCc1ccc(CNC(=O)Nc2cc(F)c3nc(N4CCCC4)ccc3c2)cc1
InChIInChI=1S/C22H23FN4O/c1-15-4-6-16(7-5-15)14-24-22(28)25-18-12-17-8-9-20(27-10-2-3-11-27)26-21(17)19(23)13-18/h4-9,12-13H,2-3,10-11,14H2,1H3,(H2,24,25,28)
InChIKeyMYYRKWHINQECFF-UHFFFAOYSA-N
XLogP4.60
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-3-propylurea
CID 53110728
1-(4-chlorophenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea
CID 53110693
1-(4-ethoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea
CID 53110709
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
N-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-2-methylbenzamide
CID 50830209
1-(3-chloro-4-fluorophenyl)-3-(8-fluoro-2-piperidin-1-ylquinolin-6-yl)urea
CID 53110758
1-[(4-methylphenyl)methyl]-3-(4-methyl-2-piperidin-1-ylquinolin-6-yl)urea
CID 46288431
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
1-(3-bromophenyl)-3-(8-fluoro-2-morpholin-4-ylquinolin-6-yl)urea
CID 53043861

Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-3-[(4-methylphenyl)methyl]urea?
The IUPAC name of 1-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-3-[(4-methylphenyl)methyl]urea (CID 53110725) is 1-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-3-[(4-methylphenyl)methyl]urea.
What is the SMILES notation for 1-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-3-[(4-methylphenyl)methyl]urea?
The canonical SMILES for 1-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-3-[(4-methylphenyl)methyl]urea is Cc1ccc(CNC(=O)Nc2cc(F)c3nc(N4CCCC4)ccc3c2)cc1.
What is the InChIKey of 1-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-3-[(4-methylphenyl)methyl]urea?
The InChIKey is MYYRKWHINQECFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O/c1-15-4-6-16(7-5-15)14-24-22(28)25-18-12-17-8-9-20(27-10-2-3-11-27)26-21(17)19(23)13-18/h4-9,12-13H,2-3,10-11,14H2,1H3,(H2,24,25,28).
What are the key properties of 1-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-3-[(4-methylphenyl)methyl]urea?
1-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-3-[(4-methylphenyl)methyl]urea has a molecular weight of 378.45 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)-3-[(4-methylphenyl)methyl]urea is sourced from PubChem (CID 53110725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).