7-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one

C20H15F3N2O3 — CID 90743602

About 7-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one

7-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 90743602) has the molecular formula C20H15F3N2O3 and a molecular weight of 388.35 g/mol. Its IUPAC name is 7-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 7-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one
• PubChem CID: 90743602
• Molecular Formula: C20H15F3N2O3
• Molecular Weight: 388.35 g/mol
• Exact Mass: 388.10
• IUPAC Name: 7-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one
• SMILES: Cc1c(-n2c(O)c3c(c2O)C2C=CC3C2)ccc2c(C(F)(F)F)cc(=O)[nH]c12
• InChI: InChI=1S/C20H15F3N2O3/c1-8-13(5-4-11-12(20(21,22)23)7-14(26)24-17(8)11)25-18(27)15-9-2-3-10(6-9)16(15)19(25)28/h2-5,7,9-10,27-28H,6H2,1H3,(H,24,26)
• InChIKey: QZXUFYBUEYAWJX-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 78.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.35
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one?

The IUPAC name of 7-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one (CID 90743602) is 7-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one.

What is the SMILES notation for 7-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one?

The canonical SMILES for 7-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one is Cc1c(-n2c(O)c3c(c2O)C2C=CC3C2)ccc2c(C(F)(F)F)cc(=O)[nH]c12.

What is the InChIKey of 7-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one?

The InChIKey is QZXUFYBUEYAWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O3/c1-8-13(5-4-11-12(20(21,22)23)7-14(26)24-17(8)11)25-18(27)15-9-2-3-10(6-9)16(15)19(25)28/h2-5,7,9-10,27-28H,6H2,1H3,(H,24,26).

What are the key properties of 7-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one?

7-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 388.35 g/mol, XLogP of 4.20, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 90743602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).