(4S,9E)-4-(3-chloro-5-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine

C25H24ClFN4O2 — CID 58528732

IUPAC(4S,9E)-4-(3-chloro-5-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
SMILESCOc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)cc(Cl)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H24ClFN4O2/c1-16-13-30(15-28-16)22-6-5-17(9-24(22)32-2)8-18-4-3-7-31-23(14-33-29-25(18)31)19-10-20(26)12-21(27)11-19/h5-6,8-13,15,23H,3-4,7,14H2,1-2H3/b18-8+/t23-/m1/s1
InChIKeyZOEPMNJUXPITLU-HDOHGRBBSA-N
MW466.94 g/mol
LogP5.55
Rot. Bonds4

About (4S,9E)-4-(3-chloro-5-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine

(4S,9E)-4-(3-chloro-5-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine (PubChem CID 58528732) has the molecular formula C25H24ClFN4O2 and a molecular weight of 466.94 g/mol. Its IUPAC name is (4S,9E)-4-(3-chloro-5-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine.

Molecular Properties

Compound Name(4S,9E)-4-(3-chloro-5-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
PubChem CID58528732
Molecular FormulaC25H24ClFN4O2
Molecular Weight466.94 g/mol
Exact Mass466.16
IUPAC Name(4S,9E)-4-(3-chloro-5-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
SMILESCOc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)cc(Cl)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H24ClFN4O2/c1-16-13-30(15-28-16)22-6-5-17(9-24(22)32-2)8-18-4-3-7-31-23(14-33-29-25(18)31)19-10-20(26)12-21(27)11-19/h5-6,8-13,15,23H,3-4,7,14H2,1-2H3/b18-8+/t23-/m1/s1
InChIKeyZOEPMNJUXPITLU-HDOHGRBBSA-N
XLogP5.55
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.94
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S,9E)-4-(3-chloro-5-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-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)-4-(3-chloro-5-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The IUPAC name of (4S,9E)-4-(3-chloro-5-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine (CID 58528732) is (4S,9E)-4-(3-chloro-5-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine.
What is the SMILES notation for (4S,9E)-4-(3-chloro-5-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The canonical SMILES for (4S,9E)-4-(3-chloro-5-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine is COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)cc(Cl)c2)ccc1-n1cnc(C)c1.
What is the InChIKey of (4S,9E)-4-(3-chloro-5-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The InChIKey is ZOEPMNJUXPITLU-HDOHGRBBSA-N. The full InChI is InChI=1S/C25H24ClFN4O2/c1-16-13-30(15-28-16)22-6-5-17(9-24(22)32-2)8-18-4-3-7-31-23(14-33-29-25(18)31)19-10-20(26)12-21(27)11-19/h5-6,8-13,15,23H,3-4,7,14H2,1-2H3/b18-8+/t23-/m1/s1.
What are the key properties of (4S,9E)-4-(3-chloro-5-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
(4S,9E)-4-(3-chloro-5-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine has a molecular weight of 466.94 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9E)-4-(3-chloro-5-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine is sourced from PubChem (CID 58528732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).