3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one

C27H22FNO3 — CID 4057652

IUPAC3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one
SMILESCc1ccc(-c2c(C(=O)N3c4ccc(F)cc4CCC3C)oc(=O)c3ccccc23)cc1
InChIInChI=1S/C27H22FNO3/c1-16-7-10-18(11-8-16)24-21-5-3-4-6-22(21)27(31)32-25(24)26(30)29-17(2)9-12-19-15-20(28)13-14-23(19)29/h3-8,10-11,13-15,17H,9,12H2,1-2H3
InChIKeyUANLEGANOHGWJI-UHFFFAOYSA-N
MW427.48 g/mol
LogP5.89
Rot. Bonds2

About 3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one

3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one (PubChem CID 4057652) has the molecular formula C27H22FNO3 and a molecular weight of 427.48 g/mol. Its IUPAC name is 3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one.

Molecular Properties

Compound Name3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one
PubChem CID4057652
Molecular FormulaC27H22FNO3
Molecular Weight427.48 g/mol
Exact Mass427.16
IUPAC Name3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one
SMILESCc1ccc(-c2c(C(=O)N3c4ccc(F)cc4CCC3C)oc(=O)c3ccccc23)cc1
InChIInChI=1S/C27H22FNO3/c1-16-7-10-18(11-8-16)24-21-5-3-4-6-22(21)27(31)32-25(24)26(30)29-17(2)9-12-19-15-20(28)13-14-23(19)29/h3-8,10-11,13-15,17H,9,12H2,1-2H3
InChIKeyUANLEGANOHGWJI-UHFFFAOYSA-N
XLogP5.89
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.48
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(N-methylanilino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2335983
[2-(N-methylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2336315
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2481637
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 4034846
N-(2,5-dimethylphenyl)-1-oxo-4-phenyl-1H-isochromene-3-carboxamide
CID 12005347
N-(2,4-dimethylphenyl)-1-oxo-4-phenyl-1H-isochromene-3-carboxamide
CID 12005443
N-benzyl-N-butyl-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide
CID 15990734
methyl 4-[(2S,4R)-1-acetyl-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
CID 118719867
[2-(N-methylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2398489
3-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)-1H-isochromen-1-one
CID 583516
N-(2,3-dimethylphenyl)-1-oxo-4-phenyl-1H-isochromene-3-carboxamide
CID 12005272
N-benzyl-N-methyl-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide
CID 12005352

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one?
The IUPAC name of 3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one (CID 4057652) is 3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one.
What is the SMILES notation for 3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one?
The canonical SMILES for 3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one is Cc1ccc(-c2c(C(=O)N3c4ccc(F)cc4CCC3C)oc(=O)c3ccccc23)cc1.
What is the InChIKey of 3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one?
The InChIKey is UANLEGANOHGWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FNO3/c1-16-7-10-18(11-8-16)24-21-5-3-4-6-22(21)27(31)32-25(24)26(30)29-17(2)9-12-19-15-20(28)13-14-23(19)29/h3-8,10-11,13-15,17H,9,12H2,1-2H3.
What are the key properties of 3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one?
3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one has a molecular weight of 427.48 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one is sourced from PubChem (CID 4057652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).