8-(2,6-difluoro-4-methylphenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene

C17H14F2N6 — CID 163302648

IUPAC8-(2,6-difluoro-4-methylphenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene
SMILESCc1cc(F)c(C2=Nc3cn[nH]c3-c3cnn4c3N2CCC4)c(F)c1
InChIInChI=1S/C17H14F2N6/c1-9-5-11(18)14(12(19)6-9)16-22-13-8-20-23-15(13)10-7-21-25-4-2-3-24(16)17(10)25/h5-8H,2-4H2,1H3,(H,20,23)
InChIKeyUNOWQIZXZSEORI-UHFFFAOYSA-N
MW340.34 g/mol
LogP3.16
Rot. Bonds1

About 8-(2,6-difluoro-4-methylphenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene

8-(2,6-difluoro-4-methylphenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene (PubChem CID 163302648) has the molecular formula C17H14F2N6 and a molecular weight of 340.34 g/mol. Its IUPAC name is 8-(2,6-difluoro-4-methylphenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene.

Molecular Properties

Compound Name8-(2,6-difluoro-4-methylphenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene
PubChem CID163302648
Molecular FormulaC17H14F2N6
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name8-(2,6-difluoro-4-methylphenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene
SMILESCc1cc(F)c(C2=Nc3cn[nH]c3-c3cnn4c3N2CCC4)c(F)c1
InChIInChI=1S/C17H14F2N6/c1-9-5-11(18)14(12(19)6-9)16-22-13-8-20-23-15(13)10-7-21-25-4-2-3-24(16)17(10)25/h5-8H,2-4H2,1H3,(H,20,23)
InChIKeyUNOWQIZXZSEORI-UHFFFAOYSA-N
XLogP3.16
TPSA62.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(2,6-difluoro-4-methylphenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene with MolForge

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Related Compounds

1-(1-(6-(1H-pyrazol-4-yl)pyridazin-3-yl)piperidin-4-yl)-6-fluoroindoline
CID 89613944
US11014929, Example 84
CID 134326616
1-[(2-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrazolo[4,3-c]pyridin-6-amine
CID 71246649
8-(4-fluorophenyl)-7-[1-(1H-pyrazol-5-yl)ethyl]-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazine
CID 118169458
7-(2,5-Difluorophenyl)-5-(4-methylphenyl)-1,6-dihydropyrazolo[5,4-d]pyrimidin-4-imine
CID 136478615
7-(2,4-Difluorophenyl)-5-(4-methylphenyl)-1,6-dihydropyrazolo[5,4-d]pyrimidin-4-imine
CID 136478625
5-(3-Fluoro-4-methylphenyl)-7-(2-fluorophenyl)-1,6-dihydropyrazolo[5,4-d]pyrimidin-4-imine
CID 136478644
N-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-amine
CID 139399062
5-(2,6-Difluorophenyl)-7-(1-methylpyrazol-3-yl)-1,4-dihydropyrazolo[4,5-c]pyridin-3-amine
CID 150513915
2-[5-(5-fluoro-2-pyridinyl)-4-methyl-1H-pyrazol-3-yl]-1,3-dihydroisoindole
CID 152382615
3-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,6,6-tetramethylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-c]pyridazine
CID 156699234
3-[4-[(2R)-butan-2-yl]-1H-pyrazol-5-yl]-4-[1-(2,6-difluorophenyl)ethenyl]-7-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
CID 163302531

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluoro-4-methylphenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene?
The IUPAC name of 8-(2,6-difluoro-4-methylphenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene (CID 163302648) is 8-(2,6-difluoro-4-methylphenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene.
What is the SMILES notation for 8-(2,6-difluoro-4-methylphenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene?
The canonical SMILES for 8-(2,6-difluoro-4-methylphenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene is Cc1cc(F)c(C2=Nc3cn[nH]c3-c3cnn4c3N2CCC4)c(F)c1.
What is the InChIKey of 8-(2,6-difluoro-4-methylphenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene?
The InChIKey is UNOWQIZXZSEORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N6/c1-9-5-11(18)14(12(19)6-9)16-22-13-8-20-23-15(13)10-7-21-25-4-2-3-24(16)17(10)25/h5-8H,2-4H2,1H3,(H,20,23).
What are the key properties of 8-(2,6-difluoro-4-methylphenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene?
8-(2,6-difluoro-4-methylphenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene has a molecular weight of 340.34 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-difluoro-4-methylphenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene is sourced from PubChem (CID 163302648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).