(4R,9aR)-2-ethyl-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-6-one

C28H29F3N4O2 — CID 67462939

IUPAC(4R,9aR)-2-ethyl-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-6-one
SMILESCCN1C[C@H]2CCC(=Cc3ccc(-n4cnc(C)c4)c(OC)c3)C(=O)N2[C@H](c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C28H29F3N4O2/c1-4-33-14-21-7-6-19(9-18-5-8-24(26(10-18)37-3)34-13-17(2)32-16-34)28(36)35(21)25(15-33)20-11-22(29)27(31)23(30)12-20/h5,8-13,16,21,25H,4,6-7,14-15H2,1-3H3/t21-,25+/m1/s1
InChIKeyDRUVMOXWCGCOEK-BWKNWUBXSA-N
MW510.56 g/mol
LogP5.06
Rot. Bonds5

About (4R,9aR)-2-ethyl-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-6-one

(4R,9aR)-2-ethyl-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-6-one (PubChem CID 67462939) has the molecular formula C28H29F3N4O2 and a molecular weight of 510.56 g/mol. Its IUPAC name is (4R,9aR)-2-ethyl-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name(4R,9aR)-2-ethyl-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-6-one
PubChem CID67462939
Molecular FormulaC28H29F3N4O2
Molecular Weight510.56 g/mol
Exact Mass510.22
IUPAC Name(4R,9aR)-2-ethyl-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-6-one
SMILESCCN1C[C@H]2CCC(=Cc3ccc(-n4cnc(C)c4)c(OC)c3)C(=O)N2[C@H](c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C28H29F3N4O2/c1-4-33-14-21-7-6-19(9-18-5-8-24(26(10-18)37-3)34-13-17(2)32-16-34)28(36)35(21)25(15-33)20-11-22(29)27(31)23(30)12-20/h5,8-13,16,21,25H,4,6-7,14-15H2,1-3H3/t21-,25+/m1/s1
InChIKeyDRUVMOXWCGCOEK-BWKNWUBXSA-N
XLogP5.06
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4R,9aR)-2-ethyl-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-6-one with MolForge

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Related Compounds

(4S,9aR)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-oxo-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazine-2-carboxylic acid
CID 69069811
(6R,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
CID 67461426
(4R,7E,9aS)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-oxo-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazine-2-sulfinic acid
CID 70665925
(3E,6R,8S,9aS)-8-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
CID 24781748
(3S,6E,8aS)-3-(3,5-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one
CID 24780734
(2E,5S,8aS)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-1,5,6,7,8,8a-hexahydroindolizin-3-one
CID 24781751
(3E,6S,7S,9aS)-7-hydroxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
CID 24781337
(3R,6E)-3-(3,4-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one
CID 67463343
(3E,6S,8R,9aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
CID 69068868
(3S,8aS)-3-(2,3-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one
CID 67461496
(4R,7E,9aS)-4-(4-fluorophenyl)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3,4,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one
CID 24781613
(3S,9aS)-3-(3,4-difluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one
CID 67461469

Frequently Asked Questions

What is the IUPAC name of (4R,9aR)-2-ethyl-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-6-one?
The IUPAC name of (4R,9aR)-2-ethyl-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-6-one (CID 67462939) is (4R,9aR)-2-ethyl-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-6-one.
What is the SMILES notation for (4R,9aR)-2-ethyl-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-6-one?
The canonical SMILES for (4R,9aR)-2-ethyl-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-6-one is CCN1C[C@H]2CCC(=Cc3ccc(-n4cnc(C)c4)c(OC)c3)C(=O)N2[C@H](c2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of (4R,9aR)-2-ethyl-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-6-one?
The InChIKey is DRUVMOXWCGCOEK-BWKNWUBXSA-N. The full InChI is InChI=1S/C28H29F3N4O2/c1-4-33-14-21-7-6-19(9-18-5-8-24(26(10-18)37-3)34-13-17(2)32-16-34)28(36)35(21)25(15-33)20-11-22(29)27(31)23(30)12-20/h5,8-13,16,21,25H,4,6-7,14-15H2,1-3H3/t21-,25+/m1/s1.
What are the key properties of (4R,9aR)-2-ethyl-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-6-one?
(4R,9aR)-2-ethyl-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-6-one has a molecular weight of 510.56 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9aR)-2-ethyl-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-1,3,4,8,9,9a-hexahydropyrido[1,2-a]pyrazin-6-one is sourced from PubChem (CID 67462939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).