6-(1,1,2,2,2-pentafluoroethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one

C17H14F5NO2 — CID 1370898

IUPAC6-(1,1,2,2,2-pentafluoroethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
SMILESO=c1cc(C(F)(F)C(F)(F)F)c2cc3c4c(c2o1)CCCN4CCC3
InChIInChI=1S/C17H14F5NO2/c18-16(19,17(20,21)22)12-8-13(24)25-15-10-4-2-6-23-5-1-3-9(14(10)23)7-11(12)15/h7-8H,1-6H2
InChIKeyUFWKKOKRFRZWMG-UHFFFAOYSA-N
MW359.29 g/mol
LogP4.15
Rot. Bonds1

About 6-(1,1,2,2,2-pentafluoroethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one

6-(1,1,2,2,2-pentafluoroethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one (PubChem CID 1370898) has the molecular formula C17H14F5NO2 and a molecular weight of 359.29 g/mol. Its IUPAC name is 6-(1,1,2,2,2-pentafluoroethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one.

Molecular Properties

Compound Name6-(1,1,2,2,2-pentafluoroethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
PubChem CID1370898
Molecular FormulaC17H14F5NO2
Molecular Weight359.29 g/mol
Exact Mass359.09
IUPAC Name6-(1,1,2,2,2-pentafluoroethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
SMILESO=c1cc(C(F)(F)C(F)(F)F)c2cc3c4c(c2o1)CCCN4CCC3
InChIInChI=1S/C17H14F5NO2/c18-16(19,17(20,21)22)12-8-13(24)25-15-10-4-2-6-23-5-1-3-9(14(10)23)7-11(12)15/h7-8H,1-6H2
InChIKeyUFWKKOKRFRZWMG-UHFFFAOYSA-N
XLogP4.15
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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6,7,8,9-Tetrahydro-4-(trifluoromethyl)-2H-pyrano(3,2-g)quinolin-2-one
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Coumarin 2
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Coumarin 337
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Frequently Asked Questions

What is the IUPAC name of 6-(1,1,2,2,2-pentafluoroethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The IUPAC name of 6-(1,1,2,2,2-pentafluoroethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one (CID 1370898) is 6-(1,1,2,2,2-pentafluoroethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one.
What is the SMILES notation for 6-(1,1,2,2,2-pentafluoroethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The canonical SMILES for 6-(1,1,2,2,2-pentafluoroethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one is O=c1cc(C(F)(F)C(F)(F)F)c2cc3c4c(c2o1)CCCN4CCC3.
What is the InChIKey of 6-(1,1,2,2,2-pentafluoroethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The InChIKey is UFWKKOKRFRZWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F5NO2/c18-16(19,17(20,21)22)12-8-13(24)25-15-10-4-2-6-23-5-1-3-9(14(10)23)7-11(12)15/h7-8H,1-6H2.
What are the key properties of 6-(1,1,2,2,2-pentafluoroethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
6-(1,1,2,2,2-pentafluoroethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one has a molecular weight of 359.29 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,2,2,2-pentafluoroethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one is sourced from PubChem (CID 1370898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).