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

C24H38F3N3O4 — CID 143085659

IUPAC2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;tert-butyl formate;propane
SMILESCC(C)(C)OC=O.CCC.CC[C@H](N)/C=C\CC(=O)N1CCn2c(cc(C(F)(F)F)cc2=O)C1
InChIInChI=1S/C16H20F3N3O2.C5H10O2.C3H8/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;1-5(2,3)7-4-6;1-3-2/h3-4,8-9,12H,2,5-7,10,20H2,1H3;4H,1-3H3;3H2,1-2H3/b4-3-;;/t12-;;/m0../s1
InChIKeyDDAHGZFJNLLNKP-OEMLLGRFSA-N
MW489.58 g/mol
LogP4.27
Rot. Bonds5

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

2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;tert-butyl formate;propane (PubChem CID 143085659) has the molecular formula C24H38F3N3O4 and a molecular weight of 489.58 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;tert-butyl formate;propane.

Molecular Properties

Compound Name2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;tert-butyl formate;propane
PubChem CID143085659
Molecular FormulaC24H38F3N3O4
Molecular Weight489.58 g/mol
Exact Mass489.28
IUPAC Name2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;tert-butyl formate;propane
SMILESCC(C)(C)OC=O.CCC.CC[C@H](N)/C=C\CC(=O)N1CCn2c(cc(C(F)(F)F)cc2=O)C1
InChIInChI=1S/C16H20F3N3O2.C5H10O2.C3H8/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;1-5(2,3)7-4-6;1-3-2/h3-4,8-9,12H,2,5-7,10,20H2,1H3;4H,1-3H3;3H2,1-2H3/b4-3-;;/t12-;;/m0../s1
InChIKeyDDAHGZFJNLLNKP-OEMLLGRFSA-N
XLogP4.27
TPSA94.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane
CID 143085694
2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;ethane
CID 143085735
2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
CID 143085660

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;tert-butyl formate;propane?
The IUPAC name of 2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;tert-butyl formate;propane (CID 143085659) is 2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;tert-butyl formate;propane.
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;tert-butyl formate;propane?
The canonical SMILES for 2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;tert-butyl formate;propane is CC(C)(C)OC=O.CCC.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;tert-butyl formate;propane?
The InChIKey is DDAHGZFJNLLNKP-OEMLLGRFSA-N. The full InChI is InChI=1S/C16H20F3N3O2.C5H10O2.C3H8/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;1-5(2,3)7-4-6;1-3-2/h3-4,8-9,12H,2,5-7,10,20H2,1H3;4H,1-3H3;3H2,1-2H3/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;tert-butyl formate;propane?
2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;tert-butyl formate;propane has a molecular weight of 489.58 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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;tert-butyl formate;propane is sourced from PubChem (CID 143085659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).