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

C19H28F3N3O2 — CID 143085752

IUPAC2-[(Z,4S)-4-aminohept-5-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane
SMILESC/C=C\[C@@H](N)CCC(=O)N1CCn2c(cc(C(F)(F)F)cc2=O)C1.CCC
InChIInChI=1S/C16H20F3N3O2.C3H8/c1-2-3-12(20)4-5-14(23)21-6-7-22-13(10-21)8-11(9-15(22)24)16(17,18)19;1-3-2/h2-3,8-9,12H,4-7,10,20H2,1H3;3H2,1-2H3/b3-2-;/t12-;/m1./s1
InChIKeyGBKLDBHLMNAYIK-MWKXEPMXSA-N
MW387.45 g/mol
LogP3.31
Rot. Bonds4

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

2-[(Z,4S)-4-aminohept-5-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane (PubChem CID 143085752) has the molecular formula C19H28F3N3O2 and a molecular weight of 387.45 g/mol. Its IUPAC name is 2-[(Z,4S)-4-aminohept-5-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane.

Molecular Properties

Compound Name2-[(Z,4S)-4-aminohept-5-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane
PubChem CID143085752
Molecular FormulaC19H28F3N3O2
Molecular Weight387.45 g/mol
Exact Mass387.21
IUPAC Name2-[(Z,4S)-4-aminohept-5-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane
SMILESC/C=C\[C@@H](N)CCC(=O)N1CCn2c(cc(C(F)(F)F)cc2=O)C1.CCC
InChIInChI=1S/C16H20F3N3O2.C3H8/c1-2-3-12(20)4-5-14(23)21-6-7-22-13(10-21)8-11(9-15(22)24)16(17,18)19;1-3-2/h2-3,8-9,12H,4-7,10,20H2,1H3;3H2,1-2H3/b3-2-;/t12-;/m1./s1
InChIKeyGBKLDBHLMNAYIK-MWKXEPMXSA-N
XLogP3.31
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 53.31
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,4S)-4-aminohept-5-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane?
The IUPAC name of 2-[(Z,4S)-4-aminohept-5-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane (CID 143085752) is 2-[(Z,4S)-4-aminohept-5-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane.
What is the SMILES notation for 2-[(Z,4S)-4-aminohept-5-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane?
The canonical SMILES for 2-[(Z,4S)-4-aminohept-5-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane is C/C=C\[C@@H](N)CCC(=O)N1CCn2c(cc(C(F)(F)F)cc2=O)C1.CCC.
What is the InChIKey of 2-[(Z,4S)-4-aminohept-5-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane?
The InChIKey is GBKLDBHLMNAYIK-MWKXEPMXSA-N. The full InChI is InChI=1S/C16H20F3N3O2.C3H8/c1-2-3-12(20)4-5-14(23)21-6-7-22-13(10-21)8-11(9-15(22)24)16(17,18)19;1-3-2/h2-3,8-9,12H,4-7,10,20H2,1H3;3H2,1-2H3/b3-2-;/t12-;/m1./s1.
What are the key properties of 2-[(Z,4S)-4-aminohept-5-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane?
2-[(Z,4S)-4-aminohept-5-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane has a molecular weight of 387.45 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z,4S)-4-aminohept-5-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane is sourced from PubChem (CID 143085752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).