17-benzyl-8-methyl-14-phenyl-12-(trifluoromethyl)-9,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene

C29H20F3N3 — CID 71732589

IUPAC17-benzyl-8-methyl-14-phenyl-12-(trifluoromethyl)-9,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
SMILESCc1nc2c3c(C(F)(F)F)cc(-c4ccccc4)nc3n(Cc3ccccc3)c2c2ccccc12
InChIInChI=1S/C29H20F3N3/c1-18-21-14-8-9-15-22(21)27-26(33-18)25-23(29(30,31)32)16-24(20-12-6-3-7-13-20)34-28(25)35(27)17-19-10-4-2-5-11-19/h2-16H,17H2,1H3
InChIKeyFMYYQBPWMGCRQF-UHFFFAOYSA-N
MW467.49 g/mol
LogP7.78
Rot. Bonds3

About 17-benzyl-8-methyl-14-phenyl-12-(trifluoromethyl)-9,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene

17-benzyl-8-methyl-14-phenyl-12-(trifluoromethyl)-9,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene (PubChem CID 71732589) has the molecular formula C29H20F3N3 and a molecular weight of 467.49 g/mol. Its IUPAC name is 17-benzyl-8-methyl-14-phenyl-12-(trifluoromethyl)-9,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene.

Molecular Properties

Compound Name17-benzyl-8-methyl-14-phenyl-12-(trifluoromethyl)-9,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
PubChem CID71732589
Molecular FormulaC29H20F3N3
Molecular Weight467.49 g/mol
Exact Mass467.16
IUPAC Name17-benzyl-8-methyl-14-phenyl-12-(trifluoromethyl)-9,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
SMILESCc1nc2c3c(C(F)(F)F)cc(-c4ccccc4)nc3n(Cc3ccccc3)c2c2ccccc12
InChIInChI=1S/C29H20F3N3/c1-18-21-14-8-9-15-22(21)27-26(33-18)25-23(29(30,31)32)16-24(20-12-6-3-7-13-20)34-28(25)35(27)17-19-10-4-2-5-11-19/h2-16H,17H2,1H3
InChIKeyFMYYQBPWMGCRQF-UHFFFAOYSA-N
XLogP7.78
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 17-benzyl-8-methyl-14-phenyl-12-(trifluoromethyl)-9,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene with MolForge

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Related Compounds

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1-[[3-(Aminomethyl)phenyl]methyl]-2-Butyl-Imidazo[4,5-C]quinolin-4-Amine
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Frequently Asked Questions

What is the IUPAC name of 17-benzyl-8-methyl-14-phenyl-12-(trifluoromethyl)-9,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?
The IUPAC name of 17-benzyl-8-methyl-14-phenyl-12-(trifluoromethyl)-9,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene (CID 71732589) is 17-benzyl-8-methyl-14-phenyl-12-(trifluoromethyl)-9,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene.
What is the SMILES notation for 17-benzyl-8-methyl-14-phenyl-12-(trifluoromethyl)-9,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?
The canonical SMILES for 17-benzyl-8-methyl-14-phenyl-12-(trifluoromethyl)-9,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene is Cc1nc2c3c(C(F)(F)F)cc(-c4ccccc4)nc3n(Cc3ccccc3)c2c2ccccc12.
What is the InChIKey of 17-benzyl-8-methyl-14-phenyl-12-(trifluoromethyl)-9,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?
The InChIKey is FMYYQBPWMGCRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F3N3/c1-18-21-14-8-9-15-22(21)27-26(33-18)25-23(29(30,31)32)16-24(20-12-6-3-7-13-20)34-28(25)35(27)17-19-10-4-2-5-11-19/h2-16H,17H2,1H3.
What are the key properties of 17-benzyl-8-methyl-14-phenyl-12-(trifluoromethyl)-9,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?
17-benzyl-8-methyl-14-phenyl-12-(trifluoromethyl)-9,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene has a molecular weight of 467.49 g/mol, XLogP of 7.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-benzyl-8-methyl-14-phenyl-12-(trifluoromethyl)-9,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene is sourced from PubChem (CID 71732589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).