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

C26H27FN4O2 — CID 46201984

IUPAC(4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine
SMILESCC1=CN(C=N1)C2=C(C=C(C=C2)/C=C/3\CCCN4C3=NOC[C@]4(C)C5=CC=C(C=C5)F)OC
InChIInChI=1S/C26H27FN4O2/c1-18-15-30(17-28-18)23-11-6-19(14-24(23)32-3)13-20-5-4-12-31-25(20)29-33-16-26(31,2)21-7-9-22(27)10-8-21/h6-11,13-15,17H,4-5,12,16H2,1-3H3/b20-13+/t26-/m1/s1
InChIKeyGKXRXBPNFZXEEM-MMINWYLUSA-N
MW446.50 g/mol
LogP4.30
Rot. Bonds4

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

(4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine (PubChem CID 46201984) has the molecular formula C26H27FN4O2 and a molecular weight of 446.50 g/mol. Its IUPAC name is (4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine.

Molecular Properties

Compound Name(4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine
PubChem CID46201984
Molecular FormulaC26H27FN4O2
Molecular Weight446.50 g/mol
Exact Mass446.21
IUPAC Name(4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine
SMILESCC1=CN(C=N1)C2=C(C=C(C=C2)/C=C/3\CCCN4C3=NOC[C@]4(C)C5=CC=C(C=C5)F)OC
InChIInChI=1S/C26H27FN4O2/c1-18-15-30(17-28-18)23-11-6-19(14-24(23)32-3)13-20-5-4-12-31-25(20)29-33-16-26(31,2)21-7-9-22(27)10-8-21/h6-11,13-15,17H,4-5,12,16H2,1-3H3/b20-13+/t26-/m1/s1
InChIKeyGKXRXBPNFZXEEM-MMINWYLUSA-N
XLogP4.30
TPSA51.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity753

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine?
The IUPAC name of (4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine (CID 46201984) is (4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine.
What is the SMILES notation for (4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine?
The canonical SMILES for (4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine is CC1=CN(C=N1)C2=C(C=C(C=C2)/C=C/3\CCCN4C3=NOC[C@]4(C)C5=CC=C(C=C5)F)OC.
What is the InChIKey of (4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine?
The InChIKey is GKXRXBPNFZXEEM-MMINWYLUSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-18-15-30(17-28-18)23-11-6-19(14-24(23)32-3)13-20-5-4-12-31-25(20)29-33-16-26(31,2)21-7-9-22(27)10-8-21/h6-11,13-15,17H,4-5,12,16H2,1-3H3/b20-13+/t26-/m1/s1.
What are the key properties of (4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine?
(4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine has a molecular weight of 446.50 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine is sourced from PubChem (CID 46201984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).