8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene

C16H12F2N6 — CID 163302567

IUPAC8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene
SMILESCc1[nH]nc2c1N=C(c1c(F)cccc1F)N1CCn3ncc-2c31
InChIInChI=1S/C16H12F2N6/c1-8-13-14(22-21-8)9-7-19-24-6-5-23(16(9)24)15(20-13)12-10(17)3-2-4-11(12)18/h2-4,7H,5-6H2,1H3,(H,21,22)
InChIKeyYYHKNJFBXHRPRM-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.77
Rot. Bonds1

About 8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene

8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene (PubChem CID 163302567) has the molecular formula C16H12F2N6 and a molecular weight of 326.31 g/mol. Its IUPAC name is 8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene.

Molecular Properties

Compound Name8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene
PubChem CID163302567
Molecular FormulaC16H12F2N6
Molecular Weight326.31 g/mol
Exact Mass326.11
IUPAC Name8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene
SMILESCc1[nH]nc2c1N=C(c1c(F)cccc1F)N1CCn3ncc-2c31
InChIInChI=1S/C16H12F2N6/c1-8-13-14(22-21-8)9-7-19-24-6-5-23(16(9)24)15(20-13)12-10(17)3-2-4-11(12)18/h2-4,7H,5-6H2,1H3,(H,21,22)
InChIKeyYYHKNJFBXHRPRM-UHFFFAOYSA-N
XLogP2.77
TPSA62.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene?
The IUPAC name of 8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene (CID 163302567) is 8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene.
What is the SMILES notation for 8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene?
The canonical SMILES for 8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene is Cc1[nH]nc2c1N=C(c1c(F)cccc1F)N1CCn3ncc-2c31.
What is the InChIKey of 8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene?
The InChIKey is YYHKNJFBXHRPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N6/c1-8-13-14(22-21-8)9-7-19-24-6-5-23(16(9)24)15(20-13)12-10(17)3-2-4-11(12)18/h2-4,7H,5-6H2,1H3,(H,21,22).
What are the key properties of 8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene?
8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene has a molecular weight of 326.31 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene is sourced from PubChem (CID 163302567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).