1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]pyridin-1-ium-3-carboxamide

C21H18FN2O3+ — CID 8853718

IUPAC1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]pyridin-1-ium-3-carboxamide
SMILESNC(=O)c1ccc[n+](Cc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)c1
InChIInChI=1S/C21H17FN2O3/c22-18-9-16(12-24-8-4-7-15(11-24)20(23)25)19-17(10-18)13-26-21(27-19)14-5-2-1-3-6-14/h1-11,21H,12-13H2,(H-,23,25)/p+1/t21-/m0/s1
InChIKeyVFPBHHIAOSLSLK-NRFANRHFSA-O
MW365.38 g/mol
LogP2.87
Rot. Bonds4

About 1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]pyridin-1-ium-3-carboxamide

1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]pyridin-1-ium-3-carboxamide (PubChem CID 8853718) has the molecular formula C21H18FN2O3+ and a molecular weight of 365.38 g/mol. Its IUPAC name is 1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]pyridin-1-ium-3-carboxamide
PubChem CID8853718
Molecular FormulaC21H18FN2O3+
Molecular Weight365.38 g/mol
Exact Mass365.13
IUPAC Name1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]pyridin-1-ium-3-carboxamide
SMILESNC(=O)c1ccc[n+](Cc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)c1
InChIInChI=1S/C21H17FN2O3/c22-18-9-16(12-24-8-4-7-15(11-24)20(23)25)19-17(10-18)13-26-21(27-19)14-5-2-1-3-6-14/h1-11,21H,12-13H2,(H-,23,25)/p+1/t21-/m0/s1
InChIKeyVFPBHHIAOSLSLK-NRFANRHFSA-O
XLogP2.87
TPSA65.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]pyridin-1-ium-3-carboxamide (CID 8853718) is 1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]pyridin-1-ium-3-carboxamide is NC(=O)c1ccc[n+](Cc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)c1.
What is the InChIKey of 1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]pyridin-1-ium-3-carboxamide?
The InChIKey is VFPBHHIAOSLSLK-NRFANRHFSA-O. The full InChI is InChI=1S/C21H17FN2O3/c22-18-9-16(12-24-8-4-7-15(11-24)20(23)25)19-17(10-18)13-26-21(27-19)14-5-2-1-3-6-14/h1-11,21H,12-13H2,(H-,23,25)/p+1/t21-/m0/s1.
What are the key properties of 1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]pyridin-1-ium-3-carboxamide?
1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]pyridin-1-ium-3-carboxamide has a molecular weight of 365.38 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 8853718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).