2-ethyl-7,9-difluoro-13-methoxy-4-methyl-3-(1-methyl-8-oxo-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile

C26H24F2N4O3+2 — CID 91412623

IUPAC2-ethyl-7,9-difluoro-13-methoxy-4-methyl-3-(1-methyl-8-oxo-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile
SMILESCCC12C(C3Cn4cc[n+](C)c4C(=O)O3)C1(C)c1cc(F)c(C#N)c(F)c1-c1cc(OC)cc[n+]12
InChIInChI=1S/C26H24F2N4O3/c1-5-26-22(19-13-31-9-8-30(3)23(31)24(33)35-19)25(26,2)16-11-17(27)15(12-29)21(28)20(16)18-10-14(34-4)6-7-32(18)26/h6-11,19,22H,5,13H2,1-4H3/q+2
InChIKeyLJBWPBQIHACIMB-UHFFFAOYSA-N
MW478.50 g/mol
LogP2.67
Rot. Bonds3

About 2-ethyl-7,9-difluoro-13-methoxy-4-methyl-3-(1-methyl-8-oxo-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile

2-ethyl-7,9-difluoro-13-methoxy-4-methyl-3-(1-methyl-8-oxo-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile (PubChem CID 91412623) has the molecular formula C26H24F2N4O3+2 and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-ethyl-7,9-difluoro-13-methoxy-4-methyl-3-(1-methyl-8-oxo-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile.

Molecular Properties

Compound Name2-ethyl-7,9-difluoro-13-methoxy-4-methyl-3-(1-methyl-8-oxo-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile
PubChem CID91412623
Molecular FormulaC26H24F2N4O3+2
Molecular Weight478.50 g/mol
Exact Mass478.18
IUPAC Name2-ethyl-7,9-difluoro-13-methoxy-4-methyl-3-(1-methyl-8-oxo-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile
SMILESCCC12C(C3Cn4cc[n+](C)c4C(=O)O3)C1(C)c1cc(F)c(C#N)c(F)c1-c1cc(OC)cc[n+]12
InChIInChI=1S/C26H24F2N4O3/c1-5-26-22(19-13-31-9-8-30(3)23(31)24(33)35-19)25(26,2)16-11-17(27)15(12-29)21(28)20(16)18-10-14(34-4)6-7-32(18)26/h6-11,19,22H,5,13H2,1-4H3/q+2
InChIKeyLJBWPBQIHACIMB-UHFFFAOYSA-N
XLogP2.67
TPSA72.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-ethyl-7,9-difluoro-13-methoxy-4-methyl-3-(1-methyl-8-oxo-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7,9-difluoro-13-methoxy-4-methyl-3-(1-methyl-8-oxo-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile?
The IUPAC name of 2-ethyl-7,9-difluoro-13-methoxy-4-methyl-3-(1-methyl-8-oxo-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile (CID 91412623) is 2-ethyl-7,9-difluoro-13-methoxy-4-methyl-3-(1-methyl-8-oxo-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile.
What is the SMILES notation for 2-ethyl-7,9-difluoro-13-methoxy-4-methyl-3-(1-methyl-8-oxo-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile?
The canonical SMILES for 2-ethyl-7,9-difluoro-13-methoxy-4-methyl-3-(1-methyl-8-oxo-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile is CCC12C(C3Cn4cc[n+](C)c4C(=O)O3)C1(C)c1cc(F)c(C#N)c(F)c1-c1cc(OC)cc[n+]12.
What is the InChIKey of 2-ethyl-7,9-difluoro-13-methoxy-4-methyl-3-(1-methyl-8-oxo-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile?
The InChIKey is LJBWPBQIHACIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O3/c1-5-26-22(19-13-31-9-8-30(3)23(31)24(33)35-19)25(26,2)16-11-17(27)15(12-29)21(28)20(16)18-10-14(34-4)6-7-32(18)26/h6-11,19,22H,5,13H2,1-4H3/q+2.
What are the key properties of 2-ethyl-7,9-difluoro-13-methoxy-4-methyl-3-(1-methyl-8-oxo-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile?
2-ethyl-7,9-difluoro-13-methoxy-4-methyl-3-(1-methyl-8-oxo-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile has a molecular weight of 478.50 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7,9-difluoro-13-methoxy-4-methyl-3-(1-methyl-8-oxo-5,6-dihydroimidazo[2,1-c][1,4]oxazin-1-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-8-carbonitrile is sourced from PubChem (CID 91412623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).