6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one

C16H16F3NO2 — CID 175647655

IUPAC6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one
SMILESO=C1CC(C(F)(F)F)c2cc3c4c(c2O1)CCCN4CCC3
InChIInChI=1S/C16H16F3NO2/c17-16(18,19)12-8-13(21)22-15-10-4-2-6-20-5-1-3-9(14(10)20)7-11(12)15/h7,12H,1-6,8H2
InChIKeyOHLFWBLTQMFIPX-UHFFFAOYSA-N
MW311.30 g/mol
LogP3.34
Rot. Bonds

About 6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one

6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one (PubChem CID 175647655) has the molecular formula C16H16F3NO2 and a molecular weight of 311.30 g/mol. Its IUPAC name is 6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one.

Molecular Properties

Compound Name6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one
PubChem CID175647655
Molecular FormulaC16H16F3NO2
Molecular Weight311.30 g/mol
Exact Mass311.11
IUPAC Name6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one
SMILESO=C1CC(C(F)(F)F)c2cc3c4c(c2O1)CCCN4CCC3
InChIInChI=1S/C16H16F3NO2/c17-16(18,19)12-8-13(21)22-15-10-4-2-6-20-5-1-3-9(14(10)20)7-11(12)15/h7,12H,1-6,8H2
InChIKeyOHLFWBLTQMFIPX-UHFFFAOYSA-N
XLogP3.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one
CID 123448751
CID 101242759
CID 101242759
1-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2,2-dimethylpropan-1-one
CID 169026628
2'-aminospiro[3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene-16,3'-isoindole]-1'-one
CID 162692221
1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid
CID 116993414
4-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-chromene-2,5-dione
CID 102340389
7-iodo-6-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene
CID 146667407
4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene-6-carbaldehyde
CID 11659051
5-ethenyl-4-methylidene-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraene
CID 143192387
12-methylidene-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),9(16),10(14)-trien-13-one
CID 20707399
ethyl 4-[2-(dimethylamino)-N,5-diethyl-4-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaen-16-yl)anilino]butanoate
CID 143702497
1-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)pyrrole-2,5-dione
CID 14613687

Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one?
The IUPAC name of 6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one (CID 175647655) is 6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one.
What is the SMILES notation for 6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one?
The canonical SMILES for 6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one is O=C1CC(C(F)(F)F)c2cc3c4c(c2O1)CCCN4CCC3.
What is the InChIKey of 6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one?
The InChIKey is OHLFWBLTQMFIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO2/c17-16(18,19)12-8-13(21)22-15-10-4-2-6-20-5-1-3-9(14(10)20)7-11(12)15/h7,12H,1-6,8H2.
What are the key properties of 6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one?
6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one has a molecular weight of 311.30 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8-trien-4-one is sourced from PubChem (CID 175647655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).