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

C28H25F3N2O2 — CID 118012079

IUPAC(4S,9E)-9-[(3-methoxy-4-methylphenyl)methylidene]-3-phenyl-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
SMILESCOc1cc(/C=C2\CCCN3C2=NOC(c2ccccc2)[C@@H]3c2cc(F)c(F)c(F)c2)ccc1C
InChIInChI=1S/C28H25F3N2O2/c1-17-10-11-18(14-24(17)34-2)13-20-9-6-12-33-26(21-15-22(29)25(31)23(30)16-21)27(35-32-28(20)33)19-7-4-3-5-8-19/h3-5,7-8,10-11,13-16,26-27H,6,9,12H2,1-2H3/b20-13+/t26-,27?/m0/s1
InChIKeyRQNSSXFEWIKSPJ-WYNKTDBJSA-N
MW478.51 g/mol
LogP6.73
Rot. Bonds4

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

(4S,9E)-9-[(3-methoxy-4-methylphenyl)methylidene]-3-phenyl-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine (PubChem CID 118012079) has the molecular formula C28H25F3N2O2 and a molecular weight of 478.51 g/mol. Its IUPAC name is (4S,9E)-9-[(3-methoxy-4-methylphenyl)methylidene]-3-phenyl-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine.

Molecular Properties

Compound Name(4S,9E)-9-[(3-methoxy-4-methylphenyl)methylidene]-3-phenyl-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
PubChem CID118012079
Molecular FormulaC28H25F3N2O2
Molecular Weight478.51 g/mol
Exact Mass478.19
IUPAC Name(4S,9E)-9-[(3-methoxy-4-methylphenyl)methylidene]-3-phenyl-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
SMILESCOc1cc(/C=C2\CCCN3C2=NOC(c2ccccc2)[C@@H]3c2cc(F)c(F)c(F)c2)ccc1C
InChIInChI=1S/C28H25F3N2O2/c1-17-10-11-18(14-24(17)34-2)13-20-9-6-12-33-26(21-15-22(29)25(31)23(30)16-21)27(35-32-28(20)33)19-7-4-3-5-8-19/h3-5,7-8,10-11,13-16,26-27H,6,9,12H2,1-2H3/b20-13+/t26-,27?/m0/s1
InChIKeyRQNSSXFEWIKSPJ-WYNKTDBJSA-N
XLogP6.73
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,9E)-9-[(3-methoxy-4-methylphenyl)methylidene]-3-phenyl-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The IUPAC name of (4S,9E)-9-[(3-methoxy-4-methylphenyl)methylidene]-3-phenyl-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine (CID 118012079) is (4S,9E)-9-[(3-methoxy-4-methylphenyl)methylidene]-3-phenyl-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine.
What is the SMILES notation for (4S,9E)-9-[(3-methoxy-4-methylphenyl)methylidene]-3-phenyl-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The canonical SMILES for (4S,9E)-9-[(3-methoxy-4-methylphenyl)methylidene]-3-phenyl-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine is COc1cc(/C=C2\CCCN3C2=NOC(c2ccccc2)[C@@H]3c2cc(F)c(F)c(F)c2)ccc1C.
What is the InChIKey of (4S,9E)-9-[(3-methoxy-4-methylphenyl)methylidene]-3-phenyl-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
The InChIKey is RQNSSXFEWIKSPJ-WYNKTDBJSA-N. The full InChI is InChI=1S/C28H25F3N2O2/c1-17-10-11-18(14-24(17)34-2)13-20-9-6-12-33-26(21-15-22(29)25(31)23(30)16-21)27(35-32-28(20)33)19-7-4-3-5-8-19/h3-5,7-8,10-11,13-16,26-27H,6,9,12H2,1-2H3/b20-13+/t26-,27?/m0/s1.
What are the key properties of (4S,9E)-9-[(3-methoxy-4-methylphenyl)methylidene]-3-phenyl-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?
(4S,9E)-9-[(3-methoxy-4-methylphenyl)methylidene]-3-phenyl-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine has a molecular weight of 478.51 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9E)-9-[(3-methoxy-4-methylphenyl)methylidene]-3-phenyl-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine is sourced from PubChem (CID 118012079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).