(4S,9E)-3-(3-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine

C28H31FN4O2 — CID 58528742

IUPAC(4S,9E)-3-(3-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
SMILESCOc1cc(/C=C2\CCCN3C2=NOC(c2cccc(F)c2)[C@@H]3C(C)C)ccc1-n1cnc(C)c1
InChIInChI=1S/C28H31FN4O2/c1-18(2)26-27(21-7-5-9-23(29)15-21)35-31-28-22(8-6-12-33(26)28)13-20-10-11-24(25(14-20)34-4)32-16-19(3)30-17-32/h5,7,9-11,13-18,26-27H,6,8,12H2,1-4H3/b22-13+/t26-,27?/m0/s1
InChIKeyLJRPIBKJSPHCGM-WHQCYALVSA-N
MW474.58 g/mol
LogP5.92
Rot. Bonds5

About (4S,9E)-3-(3-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine

(4S,9E)-3-(3-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine (PubChem CID 58528742) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is (4S,9E)-3-(3-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine.

Molecular Properties

Compound Name(4S,9E)-3-(3-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
PubChem CID58528742
Molecular FormulaC28H31FN4O2
Molecular Weight474.58 g/mol
Exact Mass474.24
IUPAC Name(4S,9E)-3-(3-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
SMILESCOc1cc(/C=C2\CCCN3C2=NOC(c2cccc(F)c2)[C@@H]3C(C)C)ccc1-n1cnc(C)c1
InChIInChI=1S/C28H31FN4O2/c1-18(2)26-27(21-7-5-9-23(29)15-21)35-31-28-22(8-6-12-33(26)28)13-20-10-11-24(25(14-20)34-4)32-16-19(3)30-17-32/h5,7,9-11,13-18,26-27H,6,8,12H2,1-4H3/b22-13+/t26-,27?/m0/s1
InChIKeyLJRPIBKJSPHCGM-WHQCYALVSA-N
XLogP5.92
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S,9E)-3-(3-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,9E)-3-(3-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The IUPAC name of (4S,9E)-3-(3-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine (CID 58528742) is (4S,9E)-3-(3-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine.
What is the SMILES notation for (4S,9E)-3-(3-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The canonical SMILES for (4S,9E)-3-(3-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine is COc1cc(/C=C2\CCCN3C2=NOC(c2cccc(F)c2)[C@@H]3C(C)C)ccc1-n1cnc(C)c1.
What is the InChIKey of (4S,9E)-3-(3-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The InChIKey is LJRPIBKJSPHCGM-WHQCYALVSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-18(2)26-27(21-7-5-9-23(29)15-21)35-31-28-22(8-6-12-33(26)28)13-20-10-11-24(25(14-20)34-4)32-16-19(3)30-17-32/h5,7,9-11,13-18,26-27H,6,8,12H2,1-4H3/b22-13+/t26-,27?/m0/s1.
What are the key properties of (4S,9E)-3-(3-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
(4S,9E)-3-(3-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine has a molecular weight of 474.58 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9E)-3-(3-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine is sourced from PubChem (CID 58528742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).