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

C28H27F3N4O2 — CID 46205552

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

(4S,9E)-3-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine (PubChem CID 46205552) has the molecular formula C28H27F3N4O2 and a molecular weight of 508.54 g/mol. Its IUPAC name is (4S,9E)-3-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-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)-3-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
• PubChem CID: 46205552
• Molecular Formula: C28H27F3N4O2
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.21
• IUPAC Name: (4S,9E)-3-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
• SMILES: COc1cc(/C=C2\CCCN3C2=NOC(C2CC2)[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C28H27F3N4O2/c1-16-14-34(15-32-16)23-8-5-17(11-24(23)36-2)10-19-4-3-9-35-26(20-12-21(29)25(31)22(30)13-20)27(18-6-7-18)37-33-28(19)35/h5,8,10-15,18,26-27H,3-4,6-7,9H2,1-2H3/b19-10+/t26-,27?/m0/s1
• InChIKey: RJBCLRIPMHOFHY-MCIVIAOESA-N
• XLogP: 5.95
• TPSA: 51.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,9E)-3-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-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)-3-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine (CID 46205552) is (4S,9E)-3-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-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)-3-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-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)-3-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-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(C2CC2)[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1.

What is the InChIKey of (4S,9E)-3-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?

The InChIKey is RJBCLRIPMHOFHY-MCIVIAOESA-N. The full InChI is InChI=1S/C28H27F3N4O2/c1-16-14-34(15-32-16)23-8-5-17(11-24(23)36-2)10-19-4-3-9-35-26(20-12-21(29)25(31)22(30)13-20)27(18-6-7-18)37-33-28(19)35/h5,8,10-15,18,26-27H,3-4,6-7,9H2,1-2H3/b19-10+/t26-,27?/m0/s1.

What are the key properties of (4S,9E)-3-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?

(4S,9E)-3-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine has a molecular weight of 508.54 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,9E)-3-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine is sourced from PubChem (CID 46205552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).