(3E,6S,8R,9aR)-8-fluoro-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

C27H25F4N3O2 — CID 24781181

IUPAC(3E,6S,8R,9aR)-8-fluoro-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
SMILESCOc1cc(/C=C2\CC[C@@H]3C[C@@H](F)C[C@@H](c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H25F4N3O2/c1-15-13-33(14-32-15)23-6-3-16(8-25(23)36-2)7-17-4-5-20-11-19(28)12-24(34(20)27(17)35)18-9-21(29)26(31)22(30)10-18/h3,6-10,13-14,19-20,24H,4-5,11-12H2,1-2H3/b17-7+/t19-,20-,24+/m1/s1
InChIKeyTXBGUYBJYHHLFK-HPWGVMLKSA-N
MW499.51 g/mol
LogP5.85
Rot. Bonds4

About (3E,6S,8R,9aR)-8-fluoro-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

(3E,6S,8R,9aR)-8-fluoro-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 (PubChem CID 24781181) has the molecular formula C27H25F4N3O2 and a molecular weight of 499.51 g/mol. Its IUPAC name is (3E,6S,8R,9aR)-8-fluoro-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.

Molecular Properties

Compound Name(3E,6S,8R,9aR)-8-fluoro-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
PubChem CID24781181
Molecular FormulaC27H25F4N3O2
Molecular Weight499.51 g/mol
Exact Mass499.19
IUPAC Name(3E,6S,8R,9aR)-8-fluoro-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
SMILESCOc1cc(/C=C2\CC[C@@H]3C[C@@H](F)C[C@@H](c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H25F4N3O2/c1-15-13-33(14-32-15)23-6-3-16(8-25(23)36-2)7-17-4-5-20-11-19(28)12-24(34(20)27(17)35)18-9-21(29)26(31)22(30)10-18/h3,6-10,13-14,19-20,24H,4-5,11-12H2,1-2H3/b17-7+/t19-,20-,24+/m1/s1
InChIKeyTXBGUYBJYHHLFK-HPWGVMLKSA-N
XLogP5.85
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E,6S,8R,9aR)-8-fluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,6S,8R,9aR)-8-fluoro-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?
The IUPAC name of (3E,6S,8R,9aR)-8-fluoro-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 24781181) is (3E,6S,8R,9aR)-8-fluoro-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.
What is the SMILES notation for (3E,6S,8R,9aR)-8-fluoro-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?
The canonical SMILES for (3E,6S,8R,9aR)-8-fluoro-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 is COc1cc(/C=C2\CC[C@@H]3C[C@@H](F)C[C@@H](c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (3E,6S,8R,9aR)-8-fluoro-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?
The InChIKey is TXBGUYBJYHHLFK-HPWGVMLKSA-N. The full InChI is InChI=1S/C27H25F4N3O2/c1-15-13-33(14-32-15)23-6-3-16(8-25(23)36-2)7-17-4-5-20-11-19(28)12-24(34(20)27(17)35)18-9-21(29)26(31)22(30)10-18/h3,6-10,13-14,19-20,24H,4-5,11-12H2,1-2H3/b17-7+/t19-,20-,24+/m1/s1.
What are the key properties of (3E,6S,8R,9aR)-8-fluoro-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?
(3E,6S,8R,9aR)-8-fluoro-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 has a molecular weight of 499.51 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6S,8R,9aR)-8-fluoro-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 is sourced from PubChem (CID 24781181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).