3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-6-fluoro-1H-quinolin-4-one;formic acid

C19H21FN2O6 — CID 171686627

IUPAC3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-6-fluoro-1H-quinolin-4-one;formic acid
SMILESO=C(c1c[nH]c2ccc(F)cc2c1=O)N1C[C@@H]2CCOC[C@]2(CO)C1.O=CO
InChIInChI=1S/C18H19FN2O4.CH2O2/c19-12-1-2-15-13(5-12)16(23)14(6-20-15)17(24)21-7-11-3-4-25-10-18(11,8-21)9-22;2-1-3/h1-2,5-6,11,22H,3-4,7-10H2,(H,20,23);1H,(H,2,3)/t11-,18+;/m0./s1
InChIKeyQSVGEHLZQLHNEG-CXEIHUQYSA-N
MW392.38 g/mol
LogP0.84
Rot. Bonds2

About 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-6-fluoro-1H-quinolin-4-one;formic acid

3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-6-fluoro-1H-quinolin-4-one;formic acid (PubChem CID 171686627) has the molecular formula C19H21FN2O6 and a molecular weight of 392.38 g/mol. Its IUPAC name is 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-6-fluoro-1H-quinolin-4-one;formic acid.

Molecular Properties

Compound Name3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-6-fluoro-1H-quinolin-4-one;formic acid
PubChem CID171686627
Molecular FormulaC19H21FN2O6
Molecular Weight392.38 g/mol
Exact Mass392.14
IUPAC Name3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-6-fluoro-1H-quinolin-4-one;formic acid
SMILESO=C(c1c[nH]c2ccc(F)cc2c1=O)N1C[C@@H]2CCOC[C@]2(CO)C1.O=CO
InChIInChI=1S/C18H19FN2O4.CH2O2/c19-12-1-2-15-13(5-12)16(23)14(6-20-15)17(24)21-7-11-3-4-25-10-18(11,8-21)9-22;2-1-3/h1-2,5-6,11,22H,3-4,7-10H2,(H,20,23);1H,(H,2,3)/t11-,18+;/m0./s1
InChIKeyQSVGEHLZQLHNEG-CXEIHUQYSA-N
XLogP0.84
TPSA119.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-6-fluoro-1H-quinolin-4-one;formic acid with MolForge

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Related Compounds

6-fluoro-3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1H-quinolin-4-one;formic acid
CID 155972519
3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-1-(4-fluorophenyl)-4-methylpyridin-2-one
CID 172657136
[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(3-propan-2-ylphenyl)methanone
CID 154811874
6-fluoro-3-[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carbonyl]-1H-quinolin-4-one
CID 163317576
[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 154811515
1-[4-(5-fluoro-1H-indole-3-carbonyl)piperazin-1-yl]ethanone
CID 113205617
(2S,4R)-4-(dimethylamino)-1-(6-fluoro-4-oxo-1H-quinoline-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 118764702
[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone
CID 154811332
6-benzyl-3-[(3S)-3-(18F)fluoropyrrolidine-1-carbonyl]-1H-quinolin-4-one
CID 25235219
[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone
CID 70732609
6-fluoro-3-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one
CID 97276651
[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]methanone;hydrochloride
CID 172911503

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-6-fluoro-1H-quinolin-4-one;formic acid?
The IUPAC name of 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-6-fluoro-1H-quinolin-4-one;formic acid (CID 171686627) is 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-6-fluoro-1H-quinolin-4-one;formic acid.
What is the SMILES notation for 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-6-fluoro-1H-quinolin-4-one;formic acid?
The canonical SMILES for 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-6-fluoro-1H-quinolin-4-one;formic acid is O=C(c1c[nH]c2ccc(F)cc2c1=O)N1C[C@@H]2CCOC[C@]2(CO)C1.O=CO.
What is the InChIKey of 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-6-fluoro-1H-quinolin-4-one;formic acid?
The InChIKey is QSVGEHLZQLHNEG-CXEIHUQYSA-N. The full InChI is InChI=1S/C18H19FN2O4.CH2O2/c19-12-1-2-15-13(5-12)16(23)14(6-20-15)17(24)21-7-11-3-4-25-10-18(11,8-21)9-22;2-1-3/h1-2,5-6,11,22H,3-4,7-10H2,(H,20,23);1H,(H,2,3)/t11-,18+;/m0./s1.
What are the key properties of 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-6-fluoro-1H-quinolin-4-one;formic acid?
3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-6-fluoro-1H-quinolin-4-one;formic acid has a molecular weight of 392.38 g/mol, XLogP of 0.84, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]-6-fluoro-1H-quinolin-4-one;formic acid is sourced from PubChem (CID 171686627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).