methane;(2R,10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3,4,5-trifluorophenyl)-7-oxa-1,4,8-triazatricyclo[7.4.0.02,6]tridec-8-ene

C28H30F3N5O2 — CID 158565001

About methane;(2R,10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3,4,5-trifluorophenyl)-7-oxa-1,4,8-triazatricyclo[7.4.0.02,6]tridec-8-ene

methane;(2R,10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3,4,5-trifluorophenyl)-7-oxa-1,4,8-triazatricyclo[7.4.0.02,6]tridec-8-ene (PubChem CID 158565001) has the molecular formula C28H30F3N5O2 and a molecular weight of 525.58 g/mol. Its IUPAC name is methane;(2R,10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3,4,5-trifluorophenyl)-7-oxa-1,4,8-triazatricyclo[7.4.0.02,6]tridec-8-ene.

Molecular Properties

• Compound Name: methane;(2R,10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3,4,5-trifluorophenyl)-7-oxa-1,4,8-triazatricyclo[7.4.0.02,6]tridec-8-ene
• PubChem CID: 158565001
• Molecular Formula: C28H30F3N5O2
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.24
• IUPAC Name: methane;(2R,10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3,4,5-trifluorophenyl)-7-oxa-1,4,8-triazatricyclo[7.4.0.02,6]tridec-8-ene
• SMILES: C.COc1cc(/C=C2\CCCN3C2=NOC2CNC[C@]23c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C27H26F3N5O2.CH4/c1-16-13-34(15-32-16)22-6-5-17(9-23(22)36-2)8-18-4-3-7-35-26(18)33-37-24-12-31-14-27(24,35)19-10-20(28)25(30)21(29)11-19;/h5-6,8-11,13,15,24,31H,3-4,7,12,14H2,1-2H3;1H4/b18-8+;/t24?,27-;/m0./s1
• InChIKey: HRJAUJGZBSLLKW-OJLZWUJJSA-N
• XLogP: 4.93
• TPSA: 63.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;(2R,10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3,4,5-trifluorophenyl)-7-oxa-1,4,8-triazatricyclo[7.4.0.02,6]tridec-8-ene?

The IUPAC name of methane;(2R,10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3,4,5-trifluorophenyl)-7-oxa-1,4,8-triazatricyclo[7.4.0.02,6]tridec-8-ene (CID 158565001) is methane;(2R,10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3,4,5-trifluorophenyl)-7-oxa-1,4,8-triazatricyclo[7.4.0.02,6]tridec-8-ene.

What is the SMILES notation for methane;(2R,10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3,4,5-trifluorophenyl)-7-oxa-1,4,8-triazatricyclo[7.4.0.02,6]tridec-8-ene?

The canonical SMILES for methane;(2R,10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3,4,5-trifluorophenyl)-7-oxa-1,4,8-triazatricyclo[7.4.0.02,6]tridec-8-ene is C.COc1cc(/C=C2\CCCN3C2=NOC2CNC[C@]23c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1.

What is the InChIKey of methane;(2R,10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3,4,5-trifluorophenyl)-7-oxa-1,4,8-triazatricyclo[7.4.0.02,6]tridec-8-ene?

The InChIKey is HRJAUJGZBSLLKW-OJLZWUJJSA-N. The full InChI is InChI=1S/C27H26F3N5O2.CH4/c1-16-13-34(15-32-16)22-6-5-17(9-23(22)36-2)8-18-4-3-7-35-26(18)33-37-24-12-31-14-27(24,35)19-10-20(28)25(30)21(29)11-19;/h5-6,8-11,13,15,24,31H,3-4,7,12,14H2,1-2H3;1H4/b18-8+;/t24?,27-;/m0./s1.

What are the key properties of methane;(2R,10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3,4,5-trifluorophenyl)-7-oxa-1,4,8-triazatricyclo[7.4.0.02,6]tridec-8-ene?

methane;(2R,10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3,4,5-trifluorophenyl)-7-oxa-1,4,8-triazatricyclo[7.4.0.02,6]tridec-8-ene has a molecular weight of 525.58 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methane;(2R,10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(3,4,5-trifluorophenyl)-7-oxa-1,4,8-triazatricyclo[7.4.0.02,6]tridec-8-ene is sourced from PubChem (CID 158565001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).