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

C26H26F2N4O2 — CID 58528778

IUPAC(3S,4S,9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
SMILESCOc1cc(/C=C2\CCCN3C2=NO[C@@H](c2cc(F)cc(F)c2)[C@@H]3C)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H26F2N4O2/c1-16-14-31(15-29-16)23-7-6-18(10-24(23)33-3)9-19-5-4-8-32-17(2)25(34-30-26(19)32)20-11-21(27)13-22(28)12-20/h6-7,9-15,17,25H,4-5,8H2,1-3H3/b19-9+/t17-,25+/m0/s1
InChIKeyUXDBRWRDVOSHLO-WDIUNNIQSA-N
MW464.52 g/mol
LogP5.42
Rot. Bonds4

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

(3S,4S,9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine (PubChem CID 58528778) has the molecular formula C26H26F2N4O2 and a molecular weight of 464.52 g/mol. Its IUPAC name is (3S,4S,9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine.

Molecular Properties

Compound Name(3S,4S,9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
PubChem CID58528778
Molecular FormulaC26H26F2N4O2
Molecular Weight464.52 g/mol
Exact Mass464.20
IUPAC Name(3S,4S,9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
SMILESCOc1cc(/C=C2\CCCN3C2=NO[C@@H](c2cc(F)cc(F)c2)[C@@H]3C)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H26F2N4O2/c1-16-14-31(15-29-16)23-7-6-18(10-24(23)33-3)9-19-5-4-8-32-17(2)25(34-30-26(19)32)20-11-21(27)13-22(28)12-20/h6-7,9-15,17,25H,4-5,8H2,1-3H3/b19-9+/t17-,25+/m0/s1
InChIKeyUXDBRWRDVOSHLO-WDIUNNIQSA-N
XLogP5.42
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,4S,9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-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 (3S,4S,9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The IUPAC name of (3S,4S,9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine (CID 58528778) is (3S,4S,9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine.
What is the SMILES notation for (3S,4S,9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The canonical SMILES for (3S,4S,9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine is COc1cc(/C=C2\CCCN3C2=NO[C@@H](c2cc(F)cc(F)c2)[C@@H]3C)ccc1-n1cnc(C)c1.
What is the InChIKey of (3S,4S,9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The InChIKey is UXDBRWRDVOSHLO-WDIUNNIQSA-N. The full InChI is InChI=1S/C26H26F2N4O2/c1-16-14-31(15-29-16)23-7-6-18(10-24(23)33-3)9-19-5-4-8-32-17(2)25(34-30-26(19)32)20-11-21(27)13-22(28)12-20/h6-7,9-15,17,25H,4-5,8H2,1-3H3/b19-9+/t17-,25+/m0/s1.
What are the key properties of (3S,4S,9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
(3S,4S,9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine has a molecular weight of 464.52 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine is sourced from PubChem (CID 58528778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).