1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(3,3-dimethylbutyl)urea

C24H28FN3O4 — CID 23022829

IUPAC1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(3,3-dimethylbutyl)urea
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)NCCC(C)(C)C)c(F)c3)c2cc1OC
InChIInChI=1S/C24H28FN3O4/c1-24(2,3)9-11-27-23(29)28-18-7-6-15(12-17(18)25)32-20-8-10-26-19-14-22(31-5)21(30-4)13-16(19)20/h6-8,10,12-14H,9,11H2,1-5H3,(H2,27,28,29)
InChIKeyVDCSODUMOHJZCS-UHFFFAOYSA-N
MW441.50 g/mol
LogP5.74
Rot. Bonds7

About 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(3,3-dimethylbutyl)urea

1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(3,3-dimethylbutyl)urea (PubChem CID 23022829) has the molecular formula C24H28FN3O4 and a molecular weight of 441.50 g/mol. Its IUPAC name is 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(3,3-dimethylbutyl)urea.

Molecular Properties

Compound Name1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(3,3-dimethylbutyl)urea
PubChem CID23022829
Molecular FormulaC24H28FN3O4
Molecular Weight441.50 g/mol
Exact Mass441.21
IUPAC Name1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(3,3-dimethylbutyl)urea
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)NCCC(C)(C)C)c(F)c3)c2cc1OC
InChIInChI=1S/C24H28FN3O4/c1-24(2,3)9-11-27-23(29)28-18-7-6-15(12-17(18)25)32-20-8-10-26-19-14-22(31-5)21(30-4)13-16(19)20/h6-8,10,12-14H,9,11H2,1-5H3,(H2,27,28,29)
InChIKeyVDCSODUMOHJZCS-UHFFFAOYSA-N
XLogP5.74
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.50
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,3-dimethylbutyl)-3-[2-fluoro-4-[7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]urea
CID 23022830
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3,3-dimethylbutyl)urea;hydrochloride
CID 23022726
1-[2-chloro-4-[7-(3-chloropropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea
CID 23022693
1-[2-fluoro-4-(7-methoxy-6-methylquinolin-4-yl)oxyphenyl]-3-methylurea
CID 70953580
4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(pyridin-2-ylmethyl)urea
CID 70204498
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 23118601
1-[2-chloro-4-[6-methoxy-7-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea
CID 23022631
4-[3-fluoro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxamide
CID 58930854
1-[2-chloro-4-[7-[3-[[(2S)-1-hydroxypropan-2-yl]-propylamino]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea
CID 142235063
N'-(2,4-difluorophenyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]propanediamide
CID 59791951
1-[4-(6-cyano-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea
CID 22936280
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-3-(4-fluorophenyl)urea
CID 69321364

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(3,3-dimethylbutyl)urea?
The IUPAC name of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(3,3-dimethylbutyl)urea (CID 23022829) is 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(3,3-dimethylbutyl)urea.
What is the SMILES notation for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(3,3-dimethylbutyl)urea?
The canonical SMILES for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(3,3-dimethylbutyl)urea is COc1cc2nccc(Oc3ccc(NC(=O)NCCC(C)(C)C)c(F)c3)c2cc1OC.
What is the InChIKey of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(3,3-dimethylbutyl)urea?
The InChIKey is VDCSODUMOHJZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O4/c1-24(2,3)9-11-27-23(29)28-18-7-6-15(12-17(18)25)32-20-8-10-26-19-14-22(31-5)21(30-4)13-16(19)20/h6-8,10,12-14H,9,11H2,1-5H3,(H2,27,28,29).
What are the key properties of 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(3,3-dimethylbutyl)urea?
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(3,3-dimethylbutyl)urea has a molecular weight of 441.50 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(3,3-dimethylbutyl)urea is sourced from PubChem (CID 23022829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).