2-[4-(trifluoromethyl)phenyl]-1,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11,13,15-heptaen-17-one

C21H12F3N3O — CID 102083121

IUPAC2-[4-(trifluoromethyl)phenyl]-1,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11,13,15-heptaen-17-one
SMILESO=C1c2ccccc2C2=Nc3ncccc3C(c3ccc(C(F)(F)F)cc3)N12
InChIInChI=1S/C21H12F3N3O/c22-21(23,24)13-9-7-12(8-10-13)17-16-6-3-11-25-18(16)26-19-14-4-1-2-5-15(14)20(28)27(17)19/h1-11,17H
InChIKeyUDHUGCBAPCSYIG-UHFFFAOYSA-N
MW379.34 g/mol
LogP4.74
Rot. Bonds1

About 2-[4-(trifluoromethyl)phenyl]-1,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11,13,15-heptaen-17-one

2-[4-(trifluoromethyl)phenyl]-1,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11,13,15-heptaen-17-one (PubChem CID 102083121) has the molecular formula C21H12F3N3O and a molecular weight of 379.34 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-1,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11,13,15-heptaen-17-one.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-1,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11,13,15-heptaen-17-one
PubChem CID102083121
Molecular FormulaC21H12F3N3O
Molecular Weight379.34 g/mol
Exact Mass379.09
IUPAC Name2-[4-(trifluoromethyl)phenyl]-1,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11,13,15-heptaen-17-one
SMILESO=C1c2ccccc2C2=Nc3ncccc3C(c3ccc(C(F)(F)F)cc3)N12
InChIInChI=1S/C21H12F3N3O/c22-21(23,24)13-9-7-12(8-10-13)17-16-6-3-11-25-18(16)26-19-14-4-1-2-5-15(14)20(28)27(17)19/h1-11,17H
InChIKeyUDHUGCBAPCSYIG-UHFFFAOYSA-N
XLogP4.74
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-(trifluoromethyl)phenyl]-1,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11,13,15-heptaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-1,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11,13,15-heptaen-17-one?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-1,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11,13,15-heptaen-17-one (CID 102083121) is 2-[4-(trifluoromethyl)phenyl]-1,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11,13,15-heptaen-17-one.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-1,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11,13,15-heptaen-17-one?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-1,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11,13,15-heptaen-17-one is O=C1c2ccccc2C2=Nc3ncccc3C(c3ccc(C(F)(F)F)cc3)N12.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-1,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11,13,15-heptaen-17-one?
The InChIKey is UDHUGCBAPCSYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N3O/c22-21(23,24)13-9-7-12(8-10-13)17-16-6-3-11-25-18(16)26-19-14-4-1-2-5-15(14)20(28)27(17)19/h1-11,17H.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-1,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11,13,15-heptaen-17-one?
2-[4-(trifluoromethyl)phenyl]-1,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11,13,15-heptaen-17-one has a molecular weight of 379.34 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]-1,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9,11,13,15-heptaen-17-one is sourced from PubChem (CID 102083121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).