8-ethenyl-9-methyl-11-[2-(trifluoromethyl)phenyl]-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene

C24H20F3N3 — CID 129305014

IUPAC8-ethenyl-9-methyl-11-[2-(trifluoromethyl)phenyl]-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
SMILESC=CC1c2ccccc2N2c3cccnc3N(c3ccccc3C(F)(F)F)C2C1C
InChIInChI=1S/C24H20F3N3/c1-3-16-15(2)23-29(19-11-6-4-9-17(16)19)21-13-8-14-28-22(21)30(23)20-12-7-5-10-18(20)24(25,26)27/h3-16,23H,1H2,2H3
InChIKeyIQJWUEKHQALSKU-UHFFFAOYSA-N
MW407.44 g/mol
LogP6.64
Rot. Bonds2

About 8-ethenyl-9-methyl-11-[2-(trifluoromethyl)phenyl]-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene

8-ethenyl-9-methyl-11-[2-(trifluoromethyl)phenyl]-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene (PubChem CID 129305014) has the molecular formula C24H20F3N3 and a molecular weight of 407.44 g/mol. Its IUPAC name is 8-ethenyl-9-methyl-11-[2-(trifluoromethyl)phenyl]-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene.

Molecular Properties

Compound Name8-ethenyl-9-methyl-11-[2-(trifluoromethyl)phenyl]-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
PubChem CID129305014
Molecular FormulaC24H20F3N3
Molecular Weight407.44 g/mol
Exact Mass407.16
IUPAC Name8-ethenyl-9-methyl-11-[2-(trifluoromethyl)phenyl]-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
SMILESC=CC1c2ccccc2N2c3cccnc3N(c3ccccc3C(F)(F)F)C2C1C
InChIInChI=1S/C24H20F3N3/c1-3-16-15(2)23-29(19-11-6-4-9-17(16)19)21-13-8-14-28-22(21)30(23)20-12-7-5-10-18(20)24(25,26)27/h3-16,23H,1H2,2H3
InChIKeyIQJWUEKHQALSKU-UHFFFAOYSA-N
XLogP6.64
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.44
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-ethenyl-9-methyl-11-[2-(trifluoromethyl)phenyl]-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene with MolForge

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Related Compounds

8-ethenyl-9-methyl-11-(2-phenylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 129305002
5-ethenyl-6-methyl-7-pyridin-3-yl-6,6a-dihydro-5H-purino[7,8-a]quinoline
CID 139460775
5-ethenyl-6-methyl-7-(2-methylphenyl)-6,6a-dihydro-5H-benzimidazolo[1,2-a]quinoline
CID 134492200
15-tert-butyl-8-ethenyl-9-methyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 155034376
(10R)-8,9,11-trimethyl-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
CID 166931997
2-pyrrol-1-yl-3-(trifluoromethyl)pyridine
CID 173026104
2-propan-2-yl-3-(trifluoromethyl)pyridine
CID 59735101
2-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)pyridine
CID 125486842
(3S)-3-methyl-1-[3-(trifluoromethyl)-2-pyridinyl]piperazine
CID 68719907
10-phenyl-10'-[3-(trifluoromethyl)-2-pyridinyl]-9,9'-spirobi[acridine]
CID 139575024
(3aR,6aS)-5-[3-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042570
8,8-diethyl-10-methyl-12-(2-methylphenyl)-1,12,17-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13(18),14,16-hexaene
CID 123413354

Frequently Asked Questions

What is the IUPAC name of 8-ethenyl-9-methyl-11-[2-(trifluoromethyl)phenyl]-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?
The IUPAC name of 8-ethenyl-9-methyl-11-[2-(trifluoromethyl)phenyl]-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene (CID 129305014) is 8-ethenyl-9-methyl-11-[2-(trifluoromethyl)phenyl]-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene.
What is the SMILES notation for 8-ethenyl-9-methyl-11-[2-(trifluoromethyl)phenyl]-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?
The canonical SMILES for 8-ethenyl-9-methyl-11-[2-(trifluoromethyl)phenyl]-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene is C=CC1c2ccccc2N2c3cccnc3N(c3ccccc3C(F)(F)F)C2C1C.
What is the InChIKey of 8-ethenyl-9-methyl-11-[2-(trifluoromethyl)phenyl]-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?
The InChIKey is IQJWUEKHQALSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3/c1-3-16-15(2)23-29(19-11-6-4-9-17(16)19)21-13-8-14-28-22(21)30(23)20-12-7-5-10-18(20)24(25,26)27/h3-16,23H,1H2,2H3.
What are the key properties of 8-ethenyl-9-methyl-11-[2-(trifluoromethyl)phenyl]-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?
8-ethenyl-9-methyl-11-[2-(trifluoromethyl)phenyl]-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene has a molecular weight of 407.44 g/mol, XLogP of 6.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethenyl-9-methyl-11-[2-(trifluoromethyl)phenyl]-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene is sourced from PubChem (CID 129305014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).