9-methyl-5-(trifluoromethyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,8,10,12,14(17)-heptaene

C17H13F3N2 — CID 12519147

IUPAC9-methyl-5-(trifluoromethyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,8,10,12,14(17)-heptaene
SMILESCC1=Nc2cc(C(F)(F)F)ccc2N2CCc3cccc1c32
InChIInChI=1S/C17H13F3N2/c1-10-13-4-2-3-11-7-8-22(16(11)13)15-6-5-12(17(18,19)20)9-14(15)21-10/h2-6,9H,7-8H2,1H3
InChIKeyIXLPJGOAPRTZIO-UHFFFAOYSA-N
MW302.30 g/mol
LogP4.85
Rot. Bonds

About 9-methyl-5-(trifluoromethyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,8,10,12,14(17)-heptaene

9-methyl-5-(trifluoromethyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,8,10,12,14(17)-heptaene (PubChem CID 12519147) has the molecular formula C17H13F3N2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 9-methyl-5-(trifluoromethyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,8,10,12,14(17)-heptaene.

Molecular Properties

Compound Name9-methyl-5-(trifluoromethyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,8,10,12,14(17)-heptaene
PubChem CID12519147
Molecular FormulaC17H13F3N2
Molecular Weight302.30 g/mol
Exact Mass302.10
IUPAC Name9-methyl-5-(trifluoromethyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,8,10,12,14(17)-heptaene
SMILESCC1=Nc2cc(C(F)(F)F)ccc2N2CCc3cccc1c32
InChIInChI=1S/C17H13F3N2/c1-10-13-4-2-3-11-7-8-22(16(11)13)15-6-5-12(17(18,19)20)9-14(15)21-10/h2-6,9H,7-8H2,1H3
InChIKeyIXLPJGOAPRTZIO-UHFFFAOYSA-N
XLogP4.85
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-methyl-5-(trifluoromethyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,8,10,12,14(17)-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-5-(trifluoromethyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,8,10,12,14(17)-heptaene?
The IUPAC name of 9-methyl-5-(trifluoromethyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,8,10,12,14(17)-heptaene (CID 12519147) is 9-methyl-5-(trifluoromethyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,8,10,12,14(17)-heptaene.
What is the SMILES notation for 9-methyl-5-(trifluoromethyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,8,10,12,14(17)-heptaene?
The canonical SMILES for 9-methyl-5-(trifluoromethyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,8,10,12,14(17)-heptaene is CC1=Nc2cc(C(F)(F)F)ccc2N2CCc3cccc1c32.
What is the InChIKey of 9-methyl-5-(trifluoromethyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,8,10,12,14(17)-heptaene?
The InChIKey is IXLPJGOAPRTZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2/c1-10-13-4-2-3-11-7-8-22(16(11)13)15-6-5-12(17(18,19)20)9-14(15)21-10/h2-6,9H,7-8H2,1H3.
What are the key properties of 9-methyl-5-(trifluoromethyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,8,10,12,14(17)-heptaene?
9-methyl-5-(trifluoromethyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,8,10,12,14(17)-heptaene has a molecular weight of 302.30 g/mol, XLogP of 4.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-5-(trifluoromethyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,8,10,12,14(17)-heptaene is sourced from PubChem (CID 12519147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).