(3E,9aS)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,8,9,9a-tetrahydro-1H-quinolizin-4-one

C27H24F3N3O2 — CID 24780875

IUPAC(3E,9aS)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,8,9,9a-tetrahydro-1H-quinolizin-4-one
SMILESCOc1cc(/C=C2\CC[C@@H]3CCC=C(c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H24F3N3O2/c1-16-14-32(15-31-16)24-9-6-17(11-25(24)35-2)10-18-7-8-20-4-3-5-23(33(20)27(18)34)19-12-21(28)26(30)22(29)13-19/h5-6,9-15,20H,3-4,7-8H2,1-2H3/b18-10+/t20-/m0/s1
InChIKeyHIEKEIZQMYEZLE-CYEGBWLXSA-N
MW479.50 g/mol
LogP5.82
Rot. Bonds4

About (3E,9aS)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,8,9,9a-tetrahydro-1H-quinolizin-4-one

(3E,9aS)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,8,9,9a-tetrahydro-1H-quinolizin-4-one (PubChem CID 24780875) has the molecular formula C27H24F3N3O2 and a molecular weight of 479.50 g/mol. Its IUPAC name is (3E,9aS)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,8,9,9a-tetrahydro-1H-quinolizin-4-one.

Molecular Properties

Compound Name(3E,9aS)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,8,9,9a-tetrahydro-1H-quinolizin-4-one
PubChem CID24780875
Molecular FormulaC27H24F3N3O2
Molecular Weight479.50 g/mol
Exact Mass479.18
IUPAC Name(3E,9aS)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,8,9,9a-tetrahydro-1H-quinolizin-4-one
SMILESCOc1cc(/C=C2\CC[C@@H]3CCC=C(c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H24F3N3O2/c1-16-14-32(15-31-16)24-9-6-17(11-25(24)35-2)10-18-7-8-20-4-3-5-23(33(20)27(18)34)19-12-21(28)26(30)22(29)13-19/h5-6,9-15,20H,3-4,7-8H2,1-2H3/b18-10+/t20-/m0/s1
InChIKeyHIEKEIZQMYEZLE-CYEGBWLXSA-N
XLogP5.82
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 55.82
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,9aS)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,8,9,9a-tetrahydro-1H-quinolizin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E,9aS)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,8,9,9a-tetrahydro-1H-quinolizin-4-one?
The IUPAC name of (3E,9aS)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,8,9,9a-tetrahydro-1H-quinolizin-4-one (CID 24780875) is (3E,9aS)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,8,9,9a-tetrahydro-1H-quinolizin-4-one.
What is the SMILES notation for (3E,9aS)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,8,9,9a-tetrahydro-1H-quinolizin-4-one?
The canonical SMILES for (3E,9aS)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,8,9,9a-tetrahydro-1H-quinolizin-4-one is COc1cc(/C=C2\CC[C@@H]3CCC=C(c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (3E,9aS)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,8,9,9a-tetrahydro-1H-quinolizin-4-one?
The InChIKey is HIEKEIZQMYEZLE-CYEGBWLXSA-N. The full InChI is InChI=1S/C27H24F3N3O2/c1-16-14-32(15-31-16)24-9-6-17(11-25(24)35-2)10-18-7-8-20-4-3-5-23(33(20)27(18)34)19-12-21(28)26(30)22(29)13-19/h5-6,9-15,20H,3-4,7-8H2,1-2H3/b18-10+/t20-/m0/s1.
What are the key properties of (3E,9aS)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,8,9,9a-tetrahydro-1H-quinolizin-4-one?
(3E,9aS)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,8,9,9a-tetrahydro-1H-quinolizin-4-one has a molecular weight of 479.50 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,9aS)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,8,9,9a-tetrahydro-1H-quinolizin-4-one is sourced from PubChem (CID 24780875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).