5-[[(3R,4R)-1-(2,4-dichloro-6-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one

C21H20Cl2F2N2O4 — CID 118904605

About 5-[[(3R,4R)-1-(2,4-dichloro-6-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one

5-[[(3R,4R)-1-(2,4-dichloro-6-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 118904605) has the molecular formula C21H20Cl2F2N2O4 and a molecular weight of 473.30 g/mol. Its IUPAC name is 5-[[(3R,4R)-1-(2,4-dichloro-6-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 5-[[(3R,4R)-1-(2,4-dichloro-6-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
• PubChem CID: 118904605
• Molecular Formula: C21H20Cl2F2N2O4
• Molecular Weight: 473.30 g/mol
• Exact Mass: 472.08
• IUPAC Name: 5-[[(3R,4R)-1-(2,4-dichloro-6-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
• SMILES: O=C1CCc2c(OC[C@]3(O)CCN(c4c(F)cc(Cl)cc4Cl)C[C@H]3O)ccc(F)c2N1
• InChI: InChI=1S/C21H20Cl2F2N2O4/c22-11-7-13(23)20(15(25)8-11)27-6-5-21(30,17(28)9-27)10-31-16-3-2-14(24)19-12(16)1-4-18(29)26-19/h2-3,7-8,17,28,30H,1,4-6,9-10H2,(H,26,29)/t17-,21-/m1/s1
• InChIKey: VCGHCQHTQKZJLX-DYESRHJHSA-N
• XLogP: 3.54
• TPSA: 82.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.30
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R,4R)-1-(2,4-dichloro-6-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?

The IUPAC name of 5-[[(3R,4R)-1-(2,4-dichloro-6-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one (CID 118904605) is 5-[[(3R,4R)-1-(2,4-dichloro-6-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one.

What is the SMILES notation for 5-[[(3R,4R)-1-(2,4-dichloro-6-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?

The canonical SMILES for 5-[[(3R,4R)-1-(2,4-dichloro-6-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2c(OC[C@]3(O)CCN(c4c(F)cc(Cl)cc4Cl)C[C@H]3O)ccc(F)c2N1.

What is the InChIKey of 5-[[(3R,4R)-1-(2,4-dichloro-6-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?

The InChIKey is VCGHCQHTQKZJLX-DYESRHJHSA-N. The full InChI is InChI=1S/C21H20Cl2F2N2O4/c22-11-7-13(23)20(15(25)8-11)27-6-5-21(30,17(28)9-27)10-31-16-3-2-14(24)19-12(16)1-4-18(29)26-19/h2-3,7-8,17,28,30H,1,4-6,9-10H2,(H,26,29)/t17-,21-/m1/s1.

What are the key properties of 5-[[(3R,4R)-1-(2,4-dichloro-6-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?

5-[[(3R,4R)-1-(2,4-dichloro-6-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 473.30 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3R,4R)-1-(2,4-dichloro-6-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 118904605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).