N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3,5,6,8,8a-hexahydroimidazo[1,2-a]pyrazin-1-ium-7-carboxamide

C14H18F2N5O3+ — CID 153397998

IUPACN-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3,5,6,8,8a-hexahydroimidazo[1,2-a]pyrazin-1-ium-7-carboxamide
SMILESO=C(Nc1cc(F)c(=O)n(CCF)c1)N1CCN2CC[N+](=O)C2C1
InChIInChI=1S/C14H17F2N5O3/c15-1-2-19-8-10(7-11(16)13(19)22)17-14(23)20-4-3-18-5-6-21(24)12(18)9-20/h7-8,12H,1-6,9H2/p+1
InChIKeyNLGPOHQHJFPCEU-UHFFFAOYSA-O
MW342.33 g/mol
LogP0.22
Rot. Bonds3

About N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3,5,6,8,8a-hexahydroimidazo[1,2-a]pyrazin-1-ium-7-carboxamide

N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3,5,6,8,8a-hexahydroimidazo[1,2-a]pyrazin-1-ium-7-carboxamide (PubChem CID 153397998) has the molecular formula C14H18F2N5O3+ and a molecular weight of 342.33 g/mol. Its IUPAC name is N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3,5,6,8,8a-hexahydroimidazo[1,2-a]pyrazin-1-ium-7-carboxamide.

Molecular Properties

Compound NameN-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3,5,6,8,8a-hexahydroimidazo[1,2-a]pyrazin-1-ium-7-carboxamide
PubChem CID153397998
Molecular FormulaC14H18F2N5O3+
Molecular Weight342.33 g/mol
Exact Mass342.14
IUPAC NameN-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3,5,6,8,8a-hexahydroimidazo[1,2-a]pyrazin-1-ium-7-carboxamide
SMILESO=C(Nc1cc(F)c(=O)n(CCF)c1)N1CCN2CC[N+](=O)C2C1
InChIInChI=1S/C14H17F2N5O3/c15-1-2-19-8-10(7-11(16)13(19)22)17-14(23)20-4-3-18-5-6-21(24)12(18)9-20/h7-8,12H,1-6,9H2/p+1
InChIKeyNLGPOHQHJFPCEU-UHFFFAOYSA-O
XLogP0.22
TPSA77.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3,5,6,8,8a-hexahydroimidazo[1,2-a]pyrazin-1-ium-7-carboxamide?
The IUPAC name of N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3,5,6,8,8a-hexahydroimidazo[1,2-a]pyrazin-1-ium-7-carboxamide (CID 153397998) is N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3,5,6,8,8a-hexahydroimidazo[1,2-a]pyrazin-1-ium-7-carboxamide.
What is the SMILES notation for N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3,5,6,8,8a-hexahydroimidazo[1,2-a]pyrazin-1-ium-7-carboxamide?
The canonical SMILES for N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3,5,6,8,8a-hexahydroimidazo[1,2-a]pyrazin-1-ium-7-carboxamide is O=C(Nc1cc(F)c(=O)n(CCF)c1)N1CCN2CC[N+](=O)C2C1.
What is the InChIKey of N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3,5,6,8,8a-hexahydroimidazo[1,2-a]pyrazin-1-ium-7-carboxamide?
The InChIKey is NLGPOHQHJFPCEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17F2N5O3/c15-1-2-19-8-10(7-11(16)13(19)22)17-14(23)20-4-3-18-5-6-21(24)12(18)9-20/h7-8,12H,1-6,9H2/p+1.
What are the key properties of N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3,5,6,8,8a-hexahydroimidazo[1,2-a]pyrazin-1-ium-7-carboxamide?
N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3,5,6,8,8a-hexahydroimidazo[1,2-a]pyrazin-1-ium-7-carboxamide has a molecular weight of 342.33 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3,5,6,8,8a-hexahydroimidazo[1,2-a]pyrazin-1-ium-7-carboxamide is sourced from PubChem (CID 153397998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).