8-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one

C23H17F3N2O3 — CID 70685817

IUPAC8-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one
SMILESCOc1cccc2c(=O)c(C)c(-c3ccc(-c4ccc(OC(F)(F)F)cc4)nc3)[nH]c12
InChIInChI=1S/C23H17F3N2O3/c1-13-20(28-21-17(22(13)29)4-3-5-19(21)30-2)15-8-11-18(27-12-15)14-6-9-16(10-7-14)31-23(24,25)26/h3-12H,1-2H3,(H,28,29)
InChIKeyOYIGCBQUUDDAAY-UHFFFAOYSA-N
MW426.39 g/mol
LogP5.47
Rot. Bonds4

About 8-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one

8-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one (PubChem CID 70685817) has the molecular formula C23H17F3N2O3 and a molecular weight of 426.39 g/mol. Its IUPAC name is 8-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name8-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one
PubChem CID70685817
Molecular FormulaC23H17F3N2O3
Molecular Weight426.39 g/mol
Exact Mass426.12
IUPAC Name8-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one
SMILESCOc1cccc2c(=O)c(C)c(-c3ccc(-c4ccc(OC(F)(F)F)cc4)nc3)[nH]c12
InChIInChI=1S/C23H17F3N2O3/c1-13-20(28-21-17(22(13)29)4-3-5-19(21)30-2)15-8-11-18(27-12-15)14-6-9-16(10-7-14)31-23(24,25)26/h3-12H,1-2H3,(H,28,29)
InChIKeyOYIGCBQUUDDAAY-UHFFFAOYSA-N
XLogP5.47
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.39
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Butyryl-4-(2-methylphenylamino)-8-methoxyquinoline
CID 3081087
Aminopyridine N-oxide, 55
CID 24744181
7-Methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]quinolin-4-ol
CID 67617600
Aminopyridine N-oxide, 58
CID 24746456
3-Butyryl-4-(2-methylphenylamino)-8-(3-dimethylaminopropoxy)quinoline
CID 9931129
3-Butyryl-4-(2-methylphenylamino)-8-(2-dimethylaminoethoxy)quinoline
CID 10023371
N-(3,5-Dimethyl-4-pyridinyl)-2-(trifluoromethyl)-8-methoxyquinoline-5-carboxamide
CID 11740167
8-Methoxy-4-o-tolylamino-quinoline-3-carboxylic acid ethyl ester
CID 13038439
Ethyl 8-Methoxy-4-[(2-methylphenyl)amino]-3-quinolinecarboxylate Hydrochloride
CID 20529026
Ethyl 8-methoxy-4-{[3-(trifluoromethyl)phenyl]amino}quinoline-3-carboxylate
CID 22333855
3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridyl]-1H-quinolin-4-one
CID 56965339
3-(hydroxymethyl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridyl]-1H-quinolin-4-one
CID 67615567

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one?
The IUPAC name of 8-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one (CID 70685817) is 8-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one.
What is the SMILES notation for 8-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one?
The canonical SMILES for 8-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one is COc1cccc2c(=O)c(C)c(-c3ccc(-c4ccc(OC(F)(F)F)cc4)nc3)[nH]c12.
What is the InChIKey of 8-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one?
The InChIKey is OYIGCBQUUDDAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3/c1-13-20(28-21-17(22(13)29)4-3-5-19(21)30-2)15-8-11-18(27-12-15)14-6-9-16(10-7-14)31-23(24,25)26/h3-12H,1-2H3,(H,28,29).
What are the key properties of 8-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one?
8-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one has a molecular weight of 426.39 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinolin-4-one is sourced from PubChem (CID 70685817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).