6-fluoro-3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1H-quinolin-4-one;formic acid

C21H27FN2O7 — CID 155972519

IUPAC6-fluoro-3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1H-quinolin-4-one;formic acid
SMILESCOCCC[C@@]1(CO)CN(C(=O)c2c[nH]c3ccc(F)cc3c2=O)CC[C@H]1O.O=CO
InChIInChI=1S/C20H25FN2O5.CH2O2/c1-28-8-2-6-20(12-24)11-23(7-5-17(20)25)19(27)15-10-22-16-4-3-13(21)9-14(16)18(15)26;2-1-3/h3-4,9-10,17,24-25H,2,5-8,11-12H2,1H3,(H,22,26);1H,(H,2,3)/t17-,20+;/m1./s1
InChIKeyZZOMRHZLPKXWSB-XLCHORMMSA-N
MW438.45 g/mol
LogP0.98
Rot. Bonds6

About 6-fluoro-3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1H-quinolin-4-one;formic acid

6-fluoro-3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1H-quinolin-4-one;formic acid (PubChem CID 155972519) has the molecular formula C21H27FN2O7 and a molecular weight of 438.45 g/mol. Its IUPAC name is 6-fluoro-3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1H-quinolin-4-one;formic acid.

Molecular Properties

Compound Name6-fluoro-3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1H-quinolin-4-one;formic acid
PubChem CID155972519
Molecular FormulaC21H27FN2O7
Molecular Weight438.45 g/mol
Exact Mass438.18
IUPAC Name6-fluoro-3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1H-quinolin-4-one;formic acid
SMILESCOCCC[C@@]1(CO)CN(C(=O)c2c[nH]c3ccc(F)cc3c2=O)CC[C@H]1O.O=CO
InChIInChI=1S/C20H25FN2O5.CH2O2/c1-28-8-2-6-20(12-24)11-23(7-5-17(20)25)19(27)15-10-22-16-4-3-13(21)9-14(16)18(15)26;2-1-3/h3-4,9-10,17,24-25H,2,5-8,11-12H2,1H3,(H,22,26);1H,(H,2,3)/t17-,20+;/m1./s1
InChIKeyZZOMRHZLPKXWSB-XLCHORMMSA-N
XLogP0.98
TPSA140.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1H-quinolin-4-one;formic acid?
The IUPAC name of 6-fluoro-3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1H-quinolin-4-one;formic acid (CID 155972519) is 6-fluoro-3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1H-quinolin-4-one;formic acid.
What is the SMILES notation for 6-fluoro-3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1H-quinolin-4-one;formic acid?
The canonical SMILES for 6-fluoro-3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1H-quinolin-4-one;formic acid is COCCC[C@@]1(CO)CN(C(=O)c2c[nH]c3ccc(F)cc3c2=O)CC[C@H]1O.O=CO.
What is the InChIKey of 6-fluoro-3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1H-quinolin-4-one;formic acid?
The InChIKey is ZZOMRHZLPKXWSB-XLCHORMMSA-N. The full InChI is InChI=1S/C20H25FN2O5.CH2O2/c1-28-8-2-6-20(12-24)11-23(7-5-17(20)25)19(27)15-10-22-16-4-3-13(21)9-14(16)18(15)26;2-1-3/h3-4,9-10,17,24-25H,2,5-8,11-12H2,1H3,(H,22,26);1H,(H,2,3)/t17-,20+;/m1./s1.
What are the key properties of 6-fluoro-3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1H-quinolin-4-one;formic acid?
6-fluoro-3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1H-quinolin-4-one;formic acid has a molecular weight of 438.45 g/mol, XLogP of 0.98, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1H-quinolin-4-one;formic acid is sourced from PubChem (CID 155972519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).