2,2,2-trifluoro-1-(3-methylidene-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraen-7-yl)ethanone

C18H17F3N2O — CID 42624629

IUPAC2,2,2-trifluoro-1-(3-methylidene-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraen-7-yl)ethanone
SMILESC=C1CC2CN(C(=O)C(F)(F)F)CCc3c2n(c2ccccc32)C1
InChIInChI=1S/C18H17F3N2O/c1-11-8-12-10-22(17(24)18(19,20)21)7-6-14-13-4-2-3-5-15(13)23(9-11)16(12)14/h2-5,12H,1,6-10H2
InChIKeyXJYKECQCHARLBS-UHFFFAOYSA-N
MW334.34 g/mol
LogP3.63
Rot. Bonds

About 2,2,2-trifluoro-1-(3-methylidene-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraen-7-yl)ethanone

2,2,2-trifluoro-1-(3-methylidene-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraen-7-yl)ethanone (PubChem CID 42624629) has the molecular formula C18H17F3N2O and a molecular weight of 334.34 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(3-methylidene-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraen-7-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(3-methylidene-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraen-7-yl)ethanone
PubChem CID42624629
Molecular FormulaC18H17F3N2O
Molecular Weight334.34 g/mol
Exact Mass334.13
IUPAC Name2,2,2-trifluoro-1-(3-methylidene-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraen-7-yl)ethanone
SMILESC=C1CC2CN(C(=O)C(F)(F)F)CCc3c2n(c2ccccc32)C1
InChIInChI=1S/C18H17F3N2O/c1-11-8-12-10-22(17(24)18(19,20)21)7-6-14-13-4-2-3-5-15(13)23(9-11)16(12)14/h2-5,12H,1,6-10H2
InChIKeyXJYKECQCHARLBS-UHFFFAOYSA-N
XLogP3.63
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(3-methylidene-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraen-7-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(3-methylidene-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraen-7-yl)ethanone (CID 42624629) is 2,2,2-trifluoro-1-(3-methylidene-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraen-7-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(3-methylidene-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraen-7-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(3-methylidene-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraen-7-yl)ethanone is C=C1CC2CN(C(=O)C(F)(F)F)CCc3c2n(c2ccccc32)C1.
What is the InChIKey of 2,2,2-trifluoro-1-(3-methylidene-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraen-7-yl)ethanone?
The InChIKey is XJYKECQCHARLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O/c1-11-8-12-10-22(17(24)18(19,20)21)7-6-14-13-4-2-3-5-15(13)23(9-11)16(12)14/h2-5,12H,1,6-10H2.
What are the key properties of 2,2,2-trifluoro-1-(3-methylidene-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraen-7-yl)ethanone?
2,2,2-trifluoro-1-(3-methylidene-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraen-7-yl)ethanone has a molecular weight of 334.34 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(3-methylidene-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraen-7-yl)ethanone is sourced from PubChem (CID 42624629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).