[(6E)-7-ethenyl-2-[(4-fluorophenyl)methyl]-6-hydroxyimino-8-(methylideneamino)-1-oxo-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] acetate

C20H19FN4O4 — CID 143148954

IUPAC[(6E)-7-ethenyl-2-[(4-fluorophenyl)methyl]-6-hydroxyimino-8-(methylideneamino)-1-oxo-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] acetate
SMILESC=Cc1c(N=C)c(OC(C)=O)c2n(/c1=N/O)CCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C20H19FN4O4/c1-4-15-16(22-3)18(29-12(2)26)17-20(27)24(9-10-25(17)19(15)23-28)11-13-5-7-14(21)8-6-13/h4-8,28H,1,3,9-11H2,2H3/b23-19+
InChIKeyDJCMFTXOAUAMDK-FCDQGJHFSA-N
MW398.39 g/mol
LogP2.47
Rot. Bonds5

About [(6E)-7-ethenyl-2-[(4-fluorophenyl)methyl]-6-hydroxyimino-8-(methylideneamino)-1-oxo-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] acetate

[(6E)-7-ethenyl-2-[(4-fluorophenyl)methyl]-6-hydroxyimino-8-(methylideneamino)-1-oxo-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] acetate (PubChem CID 143148954) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is [(6E)-7-ethenyl-2-[(4-fluorophenyl)methyl]-6-hydroxyimino-8-(methylideneamino)-1-oxo-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] acetate.

Molecular Properties

Compound Name[(6E)-7-ethenyl-2-[(4-fluorophenyl)methyl]-6-hydroxyimino-8-(methylideneamino)-1-oxo-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] acetate
PubChem CID143148954
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name[(6E)-7-ethenyl-2-[(4-fluorophenyl)methyl]-6-hydroxyimino-8-(methylideneamino)-1-oxo-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] acetate
SMILESC=Cc1c(N=C)c(OC(C)=O)c2n(/c1=N/O)CCN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C20H19FN4O4/c1-4-15-16(22-3)18(29-12(2)26)17-20(27)24(9-10-25(17)19(15)23-28)11-13-5-7-14(21)8-6-13/h4-8,28H,1,3,9-11H2,2H3/b23-19+
InChIKeyDJCMFTXOAUAMDK-FCDQGJHFSA-N
XLogP2.47
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(6Z)-2-[2-(4-fluorophenyl)ethyl]-6-hydrazinylidene-8-(methylideneamino)-1-oxo-7-prop-1-en-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] acetate
CID 142885981
ethyl (E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate
CID 146251796
methyl 3-hydroxy-9-[methyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 173049481
methyl 3-hydroxy-9-[methyl-[(1S)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 173049521
Methyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate;hydrochloride
CID 54709850
Methyl 9-[benzyl(methyl)amino]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate
CID 54709851
methyl 3-hydroxy-9-[methyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate
CID 87286750
methyl 3-hydroxy-9-[methyl-[(1S)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate
CID 87286948
methyl (9R)-3-hydroxy-9-[methyl-[(1S)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate
CID 102595667
methyl (9S)-3-acetyloxy-9-[formyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate
CID 102595669
methyl (9S)-3-acetyloxy-9-[methyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate
CID 102595670
methyl (9S)-3-hydroxy-9-[methyl-[(1R)-1-phenylethyl]amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate
CID 102595671

Frequently Asked Questions

What is the IUPAC name of [(6E)-7-ethenyl-2-[(4-fluorophenyl)methyl]-6-hydroxyimino-8-(methylideneamino)-1-oxo-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] acetate?
The IUPAC name of [(6E)-7-ethenyl-2-[(4-fluorophenyl)methyl]-6-hydroxyimino-8-(methylideneamino)-1-oxo-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] acetate (CID 143148954) is [(6E)-7-ethenyl-2-[(4-fluorophenyl)methyl]-6-hydroxyimino-8-(methylideneamino)-1-oxo-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] acetate.
What is the SMILES notation for [(6E)-7-ethenyl-2-[(4-fluorophenyl)methyl]-6-hydroxyimino-8-(methylideneamino)-1-oxo-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] acetate?
The canonical SMILES for [(6E)-7-ethenyl-2-[(4-fluorophenyl)methyl]-6-hydroxyimino-8-(methylideneamino)-1-oxo-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] acetate is C=Cc1c(N=C)c(OC(C)=O)c2n(/c1=N/O)CCN(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of [(6E)-7-ethenyl-2-[(4-fluorophenyl)methyl]-6-hydroxyimino-8-(methylideneamino)-1-oxo-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] acetate?
The InChIKey is DJCMFTXOAUAMDK-FCDQGJHFSA-N. The full InChI is InChI=1S/C20H19FN4O4/c1-4-15-16(22-3)18(29-12(2)26)17-20(27)24(9-10-25(17)19(15)23-28)11-13-5-7-14(21)8-6-13/h4-8,28H,1,3,9-11H2,2H3/b23-19+.
What are the key properties of [(6E)-7-ethenyl-2-[(4-fluorophenyl)methyl]-6-hydroxyimino-8-(methylideneamino)-1-oxo-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] acetate?
[(6E)-7-ethenyl-2-[(4-fluorophenyl)methyl]-6-hydroxyimino-8-(methylideneamino)-1-oxo-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] acetate has a molecular weight of 398.39 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-7-ethenyl-2-[(4-fluorophenyl)methyl]-6-hydroxyimino-8-(methylideneamino)-1-oxo-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] acetate is sourced from PubChem (CID 143148954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).