4-[(1R,9R)-6-oxo-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile

C26H20F3N3O3 — CID 162807610

About 4-[(1R,9R)-6-oxo-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile

4-[(1R,9R)-6-oxo-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile (PubChem CID 162807610) has the molecular formula C26H20F3N3O3 and a molecular weight of 479.46 g/mol. Its IUPAC name is 4-[(1R,9R)-6-oxo-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(1R,9R)-6-oxo-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile
• PubChem CID: 162807610
• Molecular Formula: C26H20F3N3O3
• Molecular Weight: 479.46 g/mol
• Exact Mass: 479.15
• IUPAC Name: 4-[(1R,9R)-6-oxo-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile
• SMILES: N#Cc1ccc(C(=O)N2C[C@H]3C[C@H](C2)c2c(-c4ccc(OC(F)(F)F)cc4)ccc(=O)n2C3)cc1
• InChI: InChI=1S/C26H20F3N3O3/c27-26(28,29)35-21-7-5-18(6-8-21)22-9-10-23(33)32-14-17-11-20(24(22)32)15-31(13-17)25(34)19-3-1-16(12-30)2-4-19/h1-10,17,20H,11,13-15H2/t17-,20-/m1/s1
• InChIKey: YCJOCZBIXAWBHH-YLJYHZDGSA-N
• XLogP: 4.55
• TPSA: 75.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.46
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,9R)-6-oxo-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile?

The IUPAC name of 4-[(1R,9R)-6-oxo-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile (CID 162807610) is 4-[(1R,9R)-6-oxo-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile.

What is the SMILES notation for 4-[(1R,9R)-6-oxo-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile?

The canonical SMILES for 4-[(1R,9R)-6-oxo-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2C[C@H]3C[C@H](C2)c2c(-c4ccc(OC(F)(F)F)cc4)ccc(=O)n2C3)cc1.

What is the InChIKey of 4-[(1R,9R)-6-oxo-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile?

The InChIKey is YCJOCZBIXAWBHH-YLJYHZDGSA-N. The full InChI is InChI=1S/C26H20F3N3O3/c27-26(28,29)35-21-7-5-18(6-8-21)22-9-10-23(33)32-14-17-11-20(24(22)32)15-31(13-17)25(34)19-3-1-16(12-30)2-4-19/h1-10,17,20H,11,13-15H2/t17-,20-/m1/s1.

What are the key properties of 4-[(1R,9R)-6-oxo-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile?

4-[(1R,9R)-6-oxo-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile has a molecular weight of 479.46 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,9R)-6-oxo-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile is sourced from PubChem (CID 162807610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).