5-[[(1S,2S,4R)-4-ethyl-2,5-dihydroxy-6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-8-fluoro-1H-quinolin-2-one

C24H24F4N2O3 — CID 66969485

IUPAC5-[[(1S,2S,4R)-4-ethyl-2,5-dihydroxy-6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-8-fluoro-1H-quinolin-2-one
SMILESCC[C@@H]1C[C@@](O)(C(F)(F)F)[C@@H](Nc2ccc(F)c3[nH]c(=O)ccc23)c2cc(C)c(C)c(O)c21
InChIInChI=1S/C24H24F4N2O3/c1-4-13-10-23(33,24(26,27)28)22(15-9-11(2)12(3)21(32)19(13)15)29-17-7-6-16(25)20-14(17)5-8-18(31)30-20/h5-9,13,22,29,32-33H,4,10H2,1-3H3,(H,30,31)/t13-,22+,23+/m1/s1
InChIKeyBTQTWNLXIWMUEW-KNWAOAHBSA-N
MW464.46 g/mol
LogP5.33
Rot. Bonds3

About 5-[[(1S,2S,4R)-4-ethyl-2,5-dihydroxy-6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-8-fluoro-1H-quinolin-2-one

5-[[(1S,2S,4R)-4-ethyl-2,5-dihydroxy-6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-8-fluoro-1H-quinolin-2-one (PubChem CID 66969485) has the molecular formula C24H24F4N2O3 and a molecular weight of 464.46 g/mol. Its IUPAC name is 5-[[(1S,2S,4R)-4-ethyl-2,5-dihydroxy-6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-8-fluoro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[[(1S,2S,4R)-4-ethyl-2,5-dihydroxy-6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-8-fluoro-1H-quinolin-2-one
PubChem CID66969485
Molecular FormulaC24H24F4N2O3
Molecular Weight464.46 g/mol
Exact Mass464.17
IUPAC Name5-[[(1S,2S,4R)-4-ethyl-2,5-dihydroxy-6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-8-fluoro-1H-quinolin-2-one
SMILESCC[C@@H]1C[C@@](O)(C(F)(F)F)[C@@H](Nc2ccc(F)c3[nH]c(=O)ccc23)c2cc(C)c(C)c(O)c21
InChIInChI=1S/C24H24F4N2O3/c1-4-13-10-23(33,24(26,27)28)22(15-9-11(2)12(3)21(32)19(13)15)29-17-7-6-16(25)20-14(17)5-8-18(31)30-20/h5-9,13,22,29,32-33H,4,10H2,1-3H3,(H,30,31)/t13-,22+,23+/m1/s1
InChIKeyBTQTWNLXIWMUEW-KNWAOAHBSA-N
XLogP5.33
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.46
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5-[[(1S,2S,4R)-4-ethyl-2,5-dihydroxy-6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-8-fluoro-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2S,4R)-4-ethyl-2,5-dihydroxy-6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-8-fluoro-1H-quinolin-2-one?
The IUPAC name of 5-[[(1S,2S,4R)-4-ethyl-2,5-dihydroxy-6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-8-fluoro-1H-quinolin-2-one (CID 66969485) is 5-[[(1S,2S,4R)-4-ethyl-2,5-dihydroxy-6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-8-fluoro-1H-quinolin-2-one.
What is the SMILES notation for 5-[[(1S,2S,4R)-4-ethyl-2,5-dihydroxy-6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-8-fluoro-1H-quinolin-2-one?
The canonical SMILES for 5-[[(1S,2S,4R)-4-ethyl-2,5-dihydroxy-6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-8-fluoro-1H-quinolin-2-one is CC[C@@H]1C[C@@](O)(C(F)(F)F)[C@@H](Nc2ccc(F)c3[nH]c(=O)ccc23)c2cc(C)c(C)c(O)c21.
What is the InChIKey of 5-[[(1S,2S,4R)-4-ethyl-2,5-dihydroxy-6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-8-fluoro-1H-quinolin-2-one?
The InChIKey is BTQTWNLXIWMUEW-KNWAOAHBSA-N. The full InChI is InChI=1S/C24H24F4N2O3/c1-4-13-10-23(33,24(26,27)28)22(15-9-11(2)12(3)21(32)19(13)15)29-17-7-6-16(25)20-14(17)5-8-18(31)30-20/h5-9,13,22,29,32-33H,4,10H2,1-3H3,(H,30,31)/t13-,22+,23+/m1/s1.
What are the key properties of 5-[[(1S,2S,4R)-4-ethyl-2,5-dihydroxy-6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-8-fluoro-1H-quinolin-2-one?
5-[[(1S,2S,4R)-4-ethyl-2,5-dihydroxy-6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-8-fluoro-1H-quinolin-2-one has a molecular weight of 464.46 g/mol, XLogP of 5.33, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2S,4R)-4-ethyl-2,5-dihydroxy-6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-8-fluoro-1H-quinolin-2-one is sourced from PubChem (CID 66969485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).