4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(pyridin-2-ylmethyl)urea

C41H36F2N6O7 — CID 70204498

IUPAC4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(pyridin-2-ylmethyl)urea
SMILESCOc1cc2nccc(Oc3ccc(N)c(F)c3)c2cc1OC.COc1cc2nccc(Oc3ccc(NC(=O)NCc4ccccn4)c(F)c3)c2cc1OC
InChIInChI=1S/C24H21FN4O4.C17H15FN2O3/c1-31-22-12-17-20(13-23(22)32-2)27-10-8-21(17)33-16-6-7-19(18(25)11-16)29-24(30)28-14-15-5-3-4-9-26-15;1-21-16-8-11-14(9-17(16)22-2)20-6-5-15(11)23-10-3-4-13(19)12(18)7-10/h3-13H,14H2,1-2H3,(H2,28,29,30);3-9H,19H2,1-2H3
InChIKeyPSWADOAKMVAAMN-UHFFFAOYSA-N
MW762.77 g/mol
LogP8.67
Rot. Bonds11

About 4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(pyridin-2-ylmethyl)urea

4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(pyridin-2-ylmethyl)urea (PubChem CID 70204498) has the molecular formula C41H36F2N6O7 and a molecular weight of 762.77 g/mol. Its IUPAC name is 4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(pyridin-2-ylmethyl)urea.

Molecular Properties

Compound Name4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(pyridin-2-ylmethyl)urea
PubChem CID70204498
Molecular FormulaC41H36F2N6O7
Molecular Weight762.77 g/mol
Exact Mass762.26
IUPAC Name4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(pyridin-2-ylmethyl)urea
SMILESCOc1cc2nccc(Oc3ccc(N)c(F)c3)c2cc1OC.COc1cc2nccc(Oc3ccc(NC(=O)NCc4ccccn4)c(F)c3)c2cc1OC
InChIInChI=1S/C24H21FN4O4.C17H15FN2O3/c1-31-22-12-17-20(13-23(22)32-2)27-10-8-21(17)33-16-6-7-19(18(25)11-16)29-24(30)28-14-15-5-3-4-9-26-15;1-21-16-8-11-14(9-17(16)22-2)20-6-5-15(11)23-10-3-4-13(19)12(18)7-10/h3-13H,14H2,1-2H3,(H2,28,29,30);3-9H,19H2,1-2H3
InChIKeyPSWADOAKMVAAMN-UHFFFAOYSA-N
XLogP8.67
TPSA161.20 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.77
LogP ≤ 58.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(pyridin-2-ylmethyl)urea
CID 22132639
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(3,3-dimethylbutyl)urea
CID 23022829
1-[2-fluoro-4-(7-methoxy-6-methylquinolin-4-yl)oxyphenyl]-3-methylurea
CID 70953580
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 23118601
1-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]-3-(2-fluorophenyl)urea
CID 59813803
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]carbamothioyl]thiophene-2-carboxamide
CID 58738934
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-3-(4-fluorophenyl)urea
CID 69321364
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide
CID 45483444
[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]carbamic acid
CID 22936357
N'-(2,4-difluorophenyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methylphenyl]propanediamide
CID 59791951
4-[3-fluoro-4-(2-fluoroethylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxamide
CID 58930854
1-[4-(6-cyano-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea
CID 22936280

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(pyridin-2-ylmethyl)urea?
The IUPAC name of 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) is 4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(pyridin-2-ylmethyl)urea.
What is the SMILES notation for 4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(pyridin-2-ylmethyl)urea?
The canonical SMILES for 4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(pyridin-2-ylmethyl)urea is COc1cc2nccc(Oc3ccc(N)c(F)c3)c2cc1OC.COc1cc2nccc(Oc3ccc(NC(=O)NCc4ccccn4)c(F)c3)c2cc1OC.
What is the InChIKey of 4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(pyridin-2-ylmethyl)urea?
The InChIKey is PSWADOAKMVAAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O4.C17H15FN2O3/c1-31-22-12-17-20(13-23(22)32-2)27-10-8-21(17)33-16-6-7-19(18(25)11-16)29-24(30)28-14-15-5-3-4-9-26-15;1-21-16-8-11-14(9-17(16)22-2)20-6-5-15(11)23-10-3-4-13(19)12(18)7-10/h3-13H,14H2,1-2H3,(H2,28,29,30);3-9H,19H2,1-2H3.
What are the key properties of 4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(pyridin-2-ylmethyl)urea?
4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(pyridin-2-ylmethyl)urea has a molecular weight of 762.77 g/mol, XLogP of 8.67, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(pyridin-2-ylmethyl)urea is sourced from PubChem (CID 70204498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).