4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrochloride

C39H35ClF2N6O8 — CID 158564846

IUPAC4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrochloride
SMILESCOc1cc2nccc(Oc3ccc(N)cc3F)c2cc1OC.COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)cc3F)c2cc1OC.Cl
InChIInChI=1S/C22H19FN4O5.C17H15FN2O3.ClH/c1-12-8-21(27-32-12)26-22(28)25-13-4-5-18(15(23)9-13)31-17-6-7-24-16-11-20(30-3)19(29-2)10-14(16)17;1-21-16-8-11-13(9-17(16)22-2)20-6-5-14(11)23-15-4-3-10(19)7-12(15)18;/h4-11H,1-3H3,(H2,25,26,27,28);3-9H,19H2,1-2H3;1H
InChIKeyNNTWJEGBGDSWAK-UHFFFAOYSA-N
MW789.19 g/mol
LogP9.31
Rot. Bonds10

About 4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrochloride

4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrochloride (PubChem CID 158564846) has the molecular formula C39H35ClF2N6O8 and a molecular weight of 789.19 g/mol. Its IUPAC name is 4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrochloride.

Molecular Properties

Compound Name4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrochloride
PubChem CID158564846
Molecular FormulaC39H35ClF2N6O8
Molecular Weight789.19 g/mol
Exact Mass788.22
IUPAC Name4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrochloride
SMILESCOc1cc2nccc(Oc3ccc(N)cc3F)c2cc1OC.COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)cc3F)c2cc1OC.Cl
InChIInChI=1S/C22H19FN4O5.C17H15FN2O3.ClH/c1-12-8-21(27-32-12)26-22(28)25-13-4-5-18(15(23)9-13)31-17-6-7-24-16-11-20(30-3)19(29-2)10-14(16)17;1-21-16-8-11-13(9-17(16)22-2)20-6-5-14(11)23-15-4-3-10(19)7-12(15)18;/h4-11H,1-3H3,(H2,25,26,27,28);3-9H,19H2,1-2H3;1H
InChIKeyNNTWJEGBGDSWAK-UHFFFAOYSA-N
XLogP9.31
TPSA174.34 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.19
LogP ≤ 59.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrochloride?
The IUPAC name of 4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrochloride (CID 158564846) is 4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrochloride.
What is the SMILES notation for 4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrochloride?
The canonical SMILES for 4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrochloride is COc1cc2nccc(Oc3ccc(N)cc3F)c2cc1OC.COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)cc3F)c2cc1OC.Cl.
What is the InChIKey of 4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrochloride?
The InChIKey is NNTWJEGBGDSWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O5.C17H15FN2O3.ClH/c1-12-8-21(27-32-12)26-22(28)25-13-4-5-18(15(23)9-13)31-17-6-7-24-16-11-20(30-3)19(29-2)10-14(16)17;1-21-16-8-11-13(9-17(16)22-2)20-6-5-14(11)23-15-4-3-10(19)7-12(15)18;/h4-11H,1-3H3,(H2,25,26,27,28);3-9H,19H2,1-2H3;1H.
What are the key properties of 4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrochloride?
4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrochloride has a molecular weight of 789.19 g/mol, XLogP of 9.31, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroaniline;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea;hydrochloride is sourced from PubChem (CID 158564846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).