(3S)-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 91211609

IUPAC(3S)-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-/m0/s1
InChIKeyOTZIWSWKFRBOFG-SFHVURJKSA-N
MW324.29 g/mol
LogP1.90
Rot. Bonds

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

(3S)-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 91211609) has the molecular formula C18H10F2N2O2+2 and a molecular weight of 324.29 g/mol. Its IUPAC name is (3S)-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(3S)-8',10'-difluorospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,6'-pyrido[2,1-a]isoindol-5-ium]-1-one
PubChem CID91211609
Molecular FormulaC18H10F2N2O2+2
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name(3S)-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-/m0/s1
InChIKeyOTZIWSWKFRBOFG-SFHVURJKSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-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 (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) is (3S)-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 (3S)-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 (3S)-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 (3S)-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-SFHVURJKSA-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-/m0/s1.
What are the key properties of (3S)-8',10'-difluorospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,6'-pyrido[2,1-a]isoindol-5-ium]-1-one?
(3S)-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 (3S)-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 91211609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).