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

C23H19F3N4O3 — CID 175883753

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

1-(pyrazine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175883753) has the molecular formula C23H19F3N4O3 and a molecular weight of 456.42 g/mol. Its IUPAC name is 1-(pyrazine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 1-(pyrazine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 175883753
• Molecular Formula: C23H19F3N4O3
• Molecular Weight: 456.42 g/mol
• Exact Mass: 456.14
• IUPAC Name: 1-(pyrazine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(c1cnccn1)C12CNCC(Cn3c1c(-c1ccc(OC(F)(F)F)cc1)ccc3=O)C2
• InChI: InChI=1S/C23H19F3N4O3/c24-23(25,26)33-16-3-1-15(2-4-16)17-5-6-19(31)30-12-14-9-22(20(17)30,13-28-10-14)21(32)18-11-27-7-8-29-18/h1-8,11,14,28H,9-10,12-13H2
• InChIKey: QWXJCWMLLOIGPG-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.42
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(pyrazine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175883753) is 1-(pyrazine-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 1-(pyrazine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 1-(pyrazine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1cnccn1)C12CNCC(Cn3c1c(-c1ccc(OC(F)(F)F)cc1)ccc3=O)C2.

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

The InChIKey is QWXJCWMLLOIGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3/c24-23(25,26)33-16-3-1-15(2-4-16)17-5-6-19(31)30-12-14-9-22(20(17)30,13-28-10-14)21(32)18-11-27-7-8-29-18/h1-8,11,14,28H,9-10,12-13H2.

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

1-(pyrazine-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 456.42 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(pyrazine-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 175883753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).