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

C16H7F3N6O — CID 166997719

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]-4,5-didehydro-1,3-oxazole
SMILESFC(F)(F)c1ccc2c(c1)-n1nncc1Cc1c(-c3nc#co3)ncn1-2
InChIInChI=1S/C16H7F3N6O/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/h1-2,5,7-8H,6H2
InChIKeyUKUUZMWTYKMBIA-UHFFFAOYSA-N
MW356.27 g/mol
LogP2.63
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]-4,5-didehydro-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]-4,5-didehydro-1,3-oxazole (PubChem CID 166997719) has the molecular formula C16H7F3N6O and a molecular weight of 356.27 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]-4,5-didehydro-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]-4,5-didehydro-1,3-oxazole
PubChem CID166997719
Molecular FormulaC16H7F3N6O
Molecular Weight356.27 g/mol
Exact Mass356.06
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]-4,5-didehydro-1,3-oxazole
SMILESFC(F)(F)c1ccc2c(c1)-n1nncc1Cc1c(-c3nc#co3)ncn1-2
InChIInChI=1S/C16H7F3N6O/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/h1-2,5,7-8H,6H2
InChIKeyUKUUZMWTYKMBIA-UHFFFAOYSA-N
XLogP2.63
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 52.63
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]-4,5-didehydro-1,3-oxazole with MolForge

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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]-4,5-didehydro-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]-4,5-didehydro-1,3-oxazole (CID 166997719) 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]-4,5-didehydro-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]-4,5-didehydro-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]-4,5-didehydro-1,3-oxazole is FC(F)(F)c1ccc2c(c1)-n1nncc1Cc1c(-c3nc#co3)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]-4,5-didehydro-1,3-oxazole?
The InChIKey is UKUUZMWTYKMBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F3N6O/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/h1-2,5,7-8H,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]-4,5-didehydro-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]-4,5-didehydro-1,3-oxazole has a molecular weight of 356.27 g/mol, XLogP of 2.63, 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]-4,5-didehydro-1,3-oxazole is sourced from PubChem (CID 166997719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).