(1R,9R)-11-(thiophene-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H19F3N2O3S — CID 162813923

About (1R,9R)-11-(thiophene-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-(thiophene-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 162813923) has the molecular formula C23H19F3N2O3S and a molecular weight of 460.48 g/mol. Its IUPAC name is (1R,9R)-11-(thiophene-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9R)-11-(thiophene-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 162813923
• Molecular Formula: C23H19F3N2O3S
• Molecular Weight: 460.48 g/mol
• Exact Mass: 460.11
• IUPAC Name: (1R,9R)-11-(thiophene-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(c1cccs1)N1C[C@H]2C[C@H](C1)c1c(-c3ccc(OC(F)(F)F)cc3)ccc(=O)n1C2
• InChI: InChI=1S/C23H19F3N2O3S/c24-23(25,26)31-17-5-3-15(4-6-17)18-7-8-20(29)28-12-14-10-16(21(18)28)13-27(11-14)22(30)19-2-1-9-32-19/h1-9,14,16H,10-13H2/t14-,16-/m1/s1
• InChIKey: ZKPCAMUSXKAJTR-GDBMZVCRSA-N
• XLogP: 4.73
• TPSA: 51.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.48
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1R,9R)-11-(thiophene-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 162813923) is (1R,9R)-11-(thiophene-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

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

The canonical SMILES for (1R,9R)-11-(thiophene-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1cccs1)N1C[C@H]2C[C@H](C1)c1c(-c3ccc(OC(F)(F)F)cc3)ccc(=O)n1C2.

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

The InChIKey is ZKPCAMUSXKAJTR-GDBMZVCRSA-N. The full InChI is InChI=1S/C23H19F3N2O3S/c24-23(25,26)31-17-5-3-15(4-6-17)18-7-8-20(29)28-12-14-10-16(21(18)28)13-27(11-14)22(30)19-2-1-9-32-19/h1-9,14,16H,10-13H2/t14-,16-/m1/s1.

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

(1R,9R)-11-(thiophene-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 460.48 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-11-(thiophene-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 162813923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).