6-(7-fluoro-7-methyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyridin-2-yl)-2,5-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile

C16H17FN4O3 — CID 18717409

IUPAC6-(7-fluoro-7-methyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyridin-2-yl)-2,5-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile
SMILESCc1cc(C#N)c(C)[n+]([O-])c1N1C(=O)C2CC(C)(F)CCN2C1=O
InChIInChI=1S/C16H17FN4O3/c1-9-6-11(8-18)10(2)21(24)13(9)20-14(22)12-7-16(3,17)4-5-19(12)15(20)23/h6,12H,4-5,7H2,1-3H3
InChIKeyCAQGZEFCYKBPBZ-UHFFFAOYSA-N
MW332.34 g/mol
LogP1.47
Rot. Bonds1

About 6-(7-fluoro-7-methyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyridin-2-yl)-2,5-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile

6-(7-fluoro-7-methyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyridin-2-yl)-2,5-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile (PubChem CID 18717409) has the molecular formula C16H17FN4O3 and a molecular weight of 332.34 g/mol. Its IUPAC name is 6-(7-fluoro-7-methyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyridin-2-yl)-2,5-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name6-(7-fluoro-7-methyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyridin-2-yl)-2,5-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile
PubChem CID18717409
Molecular FormulaC16H17FN4O3
Molecular Weight332.34 g/mol
Exact Mass332.13
IUPAC Name6-(7-fluoro-7-methyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyridin-2-yl)-2,5-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile
SMILESCc1cc(C#N)c(C)[n+]([O-])c1N1C(=O)C2CC(C)(F)CCN2C1=O
InChIInChI=1S/C16H17FN4O3/c1-9-6-11(8-18)10(2)21(24)13(9)20-14(22)12-7-16(3,17)4-5-19(12)15(20)23/h6,12H,4-5,7H2,1-3H3
InChIKeyCAQGZEFCYKBPBZ-UHFFFAOYSA-N
XLogP1.47
TPSA91.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(7-fluoro-7-methyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyridin-2-yl)-2,5-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile?
The IUPAC name of 6-(7-fluoro-7-methyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyridin-2-yl)-2,5-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile (CID 18717409) is 6-(7-fluoro-7-methyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyridin-2-yl)-2,5-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 6-(7-fluoro-7-methyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyridin-2-yl)-2,5-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile?
The canonical SMILES for 6-(7-fluoro-7-methyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyridin-2-yl)-2,5-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile is Cc1cc(C#N)c(C)[n+]([O-])c1N1C(=O)C2CC(C)(F)CCN2C1=O.
What is the InChIKey of 6-(7-fluoro-7-methyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyridin-2-yl)-2,5-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile?
The InChIKey is CAQGZEFCYKBPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O3/c1-9-6-11(8-18)10(2)21(24)13(9)20-14(22)12-7-16(3,17)4-5-19(12)15(20)23/h6,12H,4-5,7H2,1-3H3.
What are the key properties of 6-(7-fluoro-7-methyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyridin-2-yl)-2,5-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile?
6-(7-fluoro-7-methyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyridin-2-yl)-2,5-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile has a molecular weight of 332.34 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-fluoro-7-methyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyridin-2-yl)-2,5-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 18717409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).