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

C16H9F3N6O2 — CID 146366627

IUPAC2-[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
SMILESFC(F)(F)Oc1ccc2c(c1)-n1nncc1Cc1c(-c3ncco3)ncn1-2
InChIInChI=1S/C16H9F3N6O2/c17-16(18,19)27-10-1-2-11-12(6-10)25-9(7-22-23-25)5-13-14(21-8-24(11)13)15-20-3-4-26-15/h1-4,6-8H,5H2
InChIKeyGWJDGFDVOJAICB-UHFFFAOYSA-N
MW374.28 g/mol
LogP2.91
Rot. Bonds2

About 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

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 (PubChem CID 146366627) has the molecular formula C16H9F3N6O2 and a molecular weight of 374.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID146366627
Molecular FormulaC16H9F3N6O2
Molecular Weight374.28 g/mol
Exact Mass374.07
IUPAC Name2-[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
SMILESFC(F)(F)Oc1ccc2c(c1)-n1nncc1Cc1c(-c3ncco3)ncn1-2
InChIInChI=1S/C16H9F3N6O2/c17-16(18,19)27-10-1-2-11-12(6-10)25-9(7-22-23-25)5-13-14(21-8-24(11)13)15-20-3-4-26-15/h1-4,6-8H,5H2
InChIKeyGWJDGFDVOJAICB-UHFFFAOYSA-N
XLogP2.91
TPSA83.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

2-(Difluoromethyl)-5-[6-[[1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 169290317
Ethyl 5-[(4-fluorophenoxy)methyl]-16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate
CID 118177875
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-(trifluoromethoxy)-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 135228259
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
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
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]-4,5-didehydro-1,3-oxazole
CID 166997719

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is FC(F)(F)Oc1ccc2c(c1)-n1nncc1Cc1c(-c3ncco3)ncn1-2.
What is the InChIKey of 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?
The InChIKey is GWJDGFDVOJAICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N6O2/c17-16(18,19)27-10-1-2-11-12(6-10)25-9(7-22-23-25)5-13-14(21-8-24(11)13)15-20-3-4-26-15/h1-4,6-8H,5H2.
What are the key properties of 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?
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 has a molecular weight of 374.28 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146366627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).