2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one

C16H20F3N3O2 — CID 143085660

IUPAC2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
SMILESCC[C@H](N)/C=C\CC(=O)N1CCn2c(cc(C(F)(F)F)cc2=O)C1
InChIInChI=1S/C16H20F3N3O2/c1-2-12(20)4-3-5-14(23)21-6-7-22-13(10-21)8-11(9-15(22)24)16(17,18)19/h3-4,8-9,12H,2,5-7,10,20H2,1H3/b4-3-/t12-/m0/s1
InChIKeyWQIVKUJLTFNECV-MVZIDQBPSA-N
MW343.35 g/mol
LogP1.89
Rot. Bonds4

About 2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one

2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one (PubChem CID 143085660) has the molecular formula C16H20F3N3O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is 2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
PubChem CID143085660
Molecular FormulaC16H20F3N3O2
Molecular Weight343.35 g/mol
Exact Mass343.15
IUPAC Name2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
SMILESCC[C@H](N)/C=C\CC(=O)N1CCn2c(cc(C(F)(F)F)cc2=O)C1
InChIInChI=1S/C16H20F3N3O2/c1-2-12(20)4-3-5-14(23)21-6-7-22-13(10-21)8-11(9-15(22)24)16(17,18)19/h3-4,8-9,12H,2,5-7,10,20H2,1H3/b4-3-/t12-/m0/s1
InChIKeyWQIVKUJLTFNECV-MVZIDQBPSA-N
XLogP1.89
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
The IUPAC name of 2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one (CID 143085660) is 2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one is CC[C@H](N)/C=C\CC(=O)N1CCn2c(cc(C(F)(F)F)cc2=O)C1.
What is the InChIKey of 2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
The InChIKey is WQIVKUJLTFNECV-MVZIDQBPSA-N. The full InChI is InChI=1S/C16H20F3N3O2/c1-2-12(20)4-3-5-14(23)21-6-7-22-13(10-21)8-11(9-15(22)24)16(17,18)19/h3-4,8-9,12H,2,5-7,10,20H2,1H3/b4-3-/t12-/m0/s1.
What are the key properties of 2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one?
2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one has a molecular weight of 343.35 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one is sourced from PubChem (CID 143085660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).