5-[[(1S,4S)-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 58973198

About 5-[[(1S,4S)-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,4S)-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 58973198) has the molecular formula C24H24F4N2O3 and a molecular weight of 464.46 g/mol. Its IUPAC name is 5-[[(1S,4S)-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 Name: 5-[[(1S,4S)-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: 58973198
• Molecular Formula: C24H24F4N2O3
• Molecular Weight: 464.46 g/mol
• Exact Mass: 464.17
• IUPAC Name: 5-[[(1S,4S)-4-ethyl-2,5-dihydroxy-6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-8-fluoro-1H-quinolin-2-one
• SMILES: CC[C@H]1CC(O)(C(F)(F)F)[C@@H](Nc2ccc(F)c3[nH]c(=O)ccc23)c2cc(C)c(C)c(O)c21
• InChI: 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?/m0/s1
• InChIKey: BTQTWNLXIWMUEW-SLCDMBQTSA-N
• XLogP: 5.33
• TPSA: 85.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.46
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,4S)-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,4S)-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 58973198) is 5-[[(1S,4S)-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,4S)-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,4S)-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]1CC(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,4S)-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-SLCDMBQTSA-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?/m0/s1.

What are the key properties of 5-[[(1S,4S)-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,4S)-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,4S)-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 58973198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).