(3R)-8',10'-difluorospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,6'-pyrido[2,1-a]isoindol-5-ium]-1-one

C18H10F2N2O2+2 — CID 58113578

IUPAC(3R)-8',10'-difluorospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,6'-pyrido[2,1-a]isoindol-5-ium]-1-one
SMILESO=C1O[C@@]2(c3cc(F)cc(F)c3-c3cccc[n+]32)[n+]2ccccc21
InChIInChI=1S/C18H10F2N2O2/c19-11-9-12-16(13(20)10-11)14-5-1-3-7-21(14)18(12)22-8-4-2-6-15(22)17(23)24-18/h1-10H/q+2/t18-/m1/s1
InChIKeyOTZIWSWKFRBOFG-GOSISDBHSA-N
MW324.29 g/mol
LogP1.90
Rot. Bonds

About (3R)-8',10'-difluorospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,6'-pyrido[2,1-a]isoindol-5-ium]-1-one

(3R)-8',10'-difluorospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,6'-pyrido[2,1-a]isoindol-5-ium]-1-one (PubChem CID 58113578) has the molecular formula C18H10F2N2O2+2 and a molecular weight of 324.29 g/mol. Its IUPAC name is (3R)-8',10'-difluorospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,6'-pyrido[2,1-a]isoindol-5-ium]-1-one.

Molecular Properties

Compound Name(3R)-8',10'-difluorospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,6'-pyrido[2,1-a]isoindol-5-ium]-1-one
PubChem CID58113578
Molecular FormulaC18H10F2N2O2+2
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name(3R)-8',10'-difluorospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,6'-pyrido[2,1-a]isoindol-5-ium]-1-one
SMILESO=C1O[C@@]2(c3cc(F)cc(F)c3-c3cccc[n+]32)[n+]2ccccc21
InChIInChI=1S/C18H10F2N2O2/c19-11-9-12-16(13(20)10-11)14-5-1-3-7-21(14)18(12)22-8-4-2-6-15(22)17(23)24-18/h1-10H/q+2/t18-/m1/s1
InChIKeyOTZIWSWKFRBOFG-GOSISDBHSA-N
XLogP1.90
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3R)-8',10'-difluorospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,6'-pyrido[2,1-a]isoindol-5-ium]-1-one with MolForge

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Related Compounds

Methyl 3-(4-fluorophenyl)-1-methyl-4-pyridin-4-yl-5-pyrrolidin-1-ylpyrrole-2-carboxylate
CID 10249125
Methyl 3-(4-fluorophenyl)-1-methyl-5-morpholin-4-yl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419777
8',10'-Difluoro-1,2-dimethylspiro[pyrazolo[2,3-c][1,3]oxazol-7-ium-6,6'-pyrido[2,1-a]isoindol-5-ium]-4-one
CID 57802121
8',10'-Difluorospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,6'-pyrido[2,1-a]isoindol-5-ium]-1-one
CID 59831184
8-(4-Fluorophenyl)-3,4-dihydro-7-(4-pyridinyl)-1H-pyrrolo[2,1-c][1,4]oxazin-1-one
CID 59988369
3-(4-Fluorophenyl)-1-methyl-5-[3-(4-morpholinyl)propyl]-4-(4-pyridinyl)-1H-pyrrole-2-carboxylic acid ethyl ester
CID 59988448
Ethyl 3-(3,5-difluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988469
Methyl 3-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988531
3-[2-(2-butyl-6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one
CID 91027769
3-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate
CID 91164975
(3S)-8',10'-difluorospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,6'-pyrido[2,1-a]isoindol-5-ium]-1-one
CID 91211609
3-(7,7-Diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one
CID 91586123

Frequently Asked Questions

What is the IUPAC name of (3R)-8',10'-difluorospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,6'-pyrido[2,1-a]isoindol-5-ium]-1-one?
The IUPAC name of (3R)-8',10'-difluorospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,6'-pyrido[2,1-a]isoindol-5-ium]-1-one (CID 58113578) is (3R)-8',10'-difluorospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,6'-pyrido[2,1-a]isoindol-5-ium]-1-one.
What is the SMILES notation for (3R)-8',10'-difluorospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,6'-pyrido[2,1-a]isoindol-5-ium]-1-one?
The canonical SMILES for (3R)-8',10'-difluorospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,6'-pyrido[2,1-a]isoindol-5-ium]-1-one is O=C1O[C@@]2(c3cc(F)cc(F)c3-c3cccc[n+]32)[n+]2ccccc21.
What is the InChIKey of (3R)-8',10'-difluorospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,6'-pyrido[2,1-a]isoindol-5-ium]-1-one?
The InChIKey is OTZIWSWKFRBOFG-GOSISDBHSA-N. The full InChI is InChI=1S/C18H10F2N2O2/c19-11-9-12-16(13(20)10-11)14-5-1-3-7-21(14)18(12)22-8-4-2-6-15(22)17(23)24-18/h1-10H/q+2/t18-/m1/s1.
What are the key properties of (3R)-8',10'-difluorospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,6'-pyrido[2,1-a]isoindol-5-ium]-1-one?
(3R)-8',10'-difluorospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,6'-pyrido[2,1-a]isoindol-5-ium]-1-one has a molecular weight of 324.29 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8',10'-difluorospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,6'-pyrido[2,1-a]isoindol-5-ium]-1-one is sourced from PubChem (CID 58113578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).