2-[16-(trifluoromethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,3-oxazole

C16H9F3N6O — CID 146366817

IUPAC2-[16-(trifluoromethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,3-oxazole
SMILESFC(F)(F)c1ccc2c(c1)-n1nncc1Cc1c(-c3ncco3)ncn1-2
InChIInChI=1S/C16H9F3N6O/c17-16(18,19)9-1-2-11-12(5-9)25-10(7-22-23-25)6-13-14(21-8-24(11)13)15-20-3-4-26-15/h1-5,7-8H,6H2
InChIKeyNLIZIELCXCGATQ-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.03
Rot. Bonds1

About 2-[16-(trifluoromethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,3-oxazole

2-[16-(trifluoromethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,3-oxazole (PubChem CID 146366817) has the molecular formula C16H9F3N6O and a molecular weight of 358.28 g/mol. Its IUPAC name is 2-[16-(trifluoromethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,3-oxazole.

Molecular Properties

Compound Name2-[16-(trifluoromethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,3-oxazole
PubChem CID146366817
Molecular FormulaC16H9F3N6O
Molecular Weight358.28 g/mol
Exact Mass358.08
IUPAC Name2-[16-(trifluoromethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,3-oxazole
SMILESFC(F)(F)c1ccc2c(c1)-n1nncc1Cc1c(-c3ncco3)ncn1-2
InChIInChI=1S/C16H9F3N6O/c17-16(18,19)9-1-2-11-12(5-9)25-10(7-22-23-25)6-13-14(21-8-24(11)13)15-20-3-4-26-15/h1-5,7-8H,6H2
InChIKeyNLIZIELCXCGATQ-UHFFFAOYSA-N
XLogP3.03
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[16-(trifluoromethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,3-oxazole with MolForge

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Related Compounds

2-methyl-N-[5-(1,3-oxazol-2-yl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrazole-3-carboxamide
CID 172449900
2-(16-Chloro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 135139528
2-(16-Methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazole
CID 135139531
2-(16-Methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 135139532
4-[4-Fluoro-3-(trifluoromethyl)phenyl]-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole
CID 135139534
2-(16-Methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazole
CID 135142022
4-[4-Fluoro-3-(trifluoromethyl)phenyl]-2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole
CID 135142353
2-(16-Methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-4-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 135142407
2-[9-(Methoxymethyl)-15-(trifluoromethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-1,3-oxazole
CID 135228264
2-[16-(Trifluoromethoxy)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,3-oxazole
CID 146366627
2-[5-[(4-Fluorophenyl)methyl]-16-(trifluoromethoxy)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,3-oxazole
CID 146366699
4-(4-Fluoro-3-methylphenyl)-2-(16-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole
CID 163482791

Frequently Asked Questions

What is the IUPAC name of 2-[16-(trifluoromethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,3-oxazole?
The IUPAC name of 2-[16-(trifluoromethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,3-oxazole (CID 146366817) is 2-[16-(trifluoromethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,3-oxazole.
What is the SMILES notation for 2-[16-(trifluoromethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,3-oxazole?
The canonical SMILES for 2-[16-(trifluoromethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,3-oxazole is FC(F)(F)c1ccc2c(c1)-n1nncc1Cc1c(-c3ncco3)ncn1-2.
What is the InChIKey of 2-[16-(trifluoromethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,3-oxazole?
The InChIKey is NLIZIELCXCGATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N6O/c17-16(18,19)9-1-2-11-12(5-9)25-10(7-22-23-25)6-13-14(21-8-24(11)13)15-20-3-4-26-15/h1-5,7-8H,6H2.
What are the key properties of 2-[16-(trifluoromethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,3-oxazole?
2-[16-(trifluoromethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,3-oxazole has a molecular weight of 358.28 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[16-(trifluoromethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,3-oxazole is sourced from PubChem (CID 146366817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).