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

C21H21ClF2N2O4 — CID 118904965

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

5-[[(3R,4S)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 118904965) has the molecular formula C21H21ClF2N2O4 and a molecular weight of 438.86 g/mol. Its IUPAC name is 5-[[(3R,4S)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 5-[[(3R,4S)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
• PubChem CID: 118904965
• Molecular Formula: C21H21ClF2N2O4
• Molecular Weight: 438.86 g/mol
• Exact Mass: 438.12
• IUPAC Name: 5-[[(3R,4S)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
• SMILES: O=C1CCc2c(OC[C@@]3(O)CCN(c4ccc(Cl)cc4F)C[C@H]3O)ccc(F)c2N1
• InChI: InChI=1S/C21H21ClF2N2O4/c22-12-1-4-16(15(24)9-12)26-8-7-21(29,18(27)10-26)11-30-17-5-3-14(23)20-13(17)2-6-19(28)25-20/h1,3-5,9,18,27,29H,2,6-8,10-11H2,(H,25,28)/t18-,21+/m1/s1
• InChIKey: APBMCADWNCEEKY-NQIIRXRSSA-N
• XLogP: 2.88
• TPSA: 82.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.86
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[[(3R,4S)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one (CID 118904965) is 5-[[(3R,4S)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one.

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

The canonical SMILES for 5-[[(3R,4S)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2c(OC[C@@]3(O)CCN(c4ccc(Cl)cc4F)C[C@H]3O)ccc(F)c2N1.

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

The InChIKey is APBMCADWNCEEKY-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H21ClF2N2O4/c22-12-1-4-16(15(24)9-12)26-8-7-21(29,18(27)10-26)11-30-17-5-3-14(23)20-13(17)2-6-19(28)25-20/h1,3-5,9,18,27,29H,2,6-8,10-11H2,(H,25,28)/t18-,21+/m1/s1.

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

5-[[(3R,4S)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 438.86 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3R,4S)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 118904965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).