2,4-difluoro-3-(3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaen-8-yl)benzonitrile;ethane

C18H15F2N7 — CID 163302603

IUPAC2,4-difluoro-3-(3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaen-8-yl)benzonitrile;ethane
SMILESCC.N#Cc1ccc(F)c(C2=Nc3cn[nH]c3-c3cnn4c3N2CC4)c1F
InChIInChI=1S/C16H9F2N7.C2H6/c17-10-2-1-8(5-19)13(18)12(10)15-22-11-7-20-23-14(11)9-6-21-25-4-3-24(15)16(9)25;1-2/h1-2,6-7H,3-4H2,(H,20,23);1-2H3
InChIKeyIDYLUHREMNTGLU-UHFFFAOYSA-N
MW367.36 g/mol
LogP3.36
Rot. Bonds1

About 2,4-difluoro-3-(3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaen-8-yl)benzonitrile;ethane

2,4-difluoro-3-(3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaen-8-yl)benzonitrile;ethane (PubChem CID 163302603) has the molecular formula C18H15F2N7 and a molecular weight of 367.36 g/mol. Its IUPAC name is 2,4-difluoro-3-(3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaen-8-yl)benzonitrile;ethane.

Molecular Properties

Compound Name2,4-difluoro-3-(3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaen-8-yl)benzonitrile;ethane
PubChem CID163302603
Molecular FormulaC18H15F2N7
Molecular Weight367.36 g/mol
Exact Mass367.14
IUPAC Name2,4-difluoro-3-(3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaen-8-yl)benzonitrile;ethane
SMILESCC.N#Cc1ccc(F)c(C2=Nc3cn[nH]c3-c3cnn4c3N2CC4)c1F
InChIInChI=1S/C16H9F2N7.C2H6/c17-10-2-1-8(5-19)13(18)12(10)15-22-11-7-20-23-14(11)9-6-21-25-4-3-24(15)16(9)25;1-2/h1-2,6-7H,3-4H2,(H,20,23);1-2H3
InChIKeyIDYLUHREMNTGLU-UHFFFAOYSA-N
XLogP3.36
TPSA85.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,4-difluoro-3-(3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaen-8-yl)benzonitrile;ethane with MolForge

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Related Compounds

8-(3-chloro-2,6-difluorophenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene
CID 163302647
8-(3-bromo-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 174194972
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
5-(2-methyl-3-pyridinyl)-1H-pyrazole-4-carbonitrile
CID 67841089
4-[1-(3-fluoro-2-pyridinyl)ethenyl]-3-(4-prop-1-en-2-yl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine
CID 163302607
4-amino-2-fluoro-3-methylbenzonitrile;ethane
CID 144708474
4-fluoro-1,3-dioxoisoindole-5-carbonitrile
CID 67896074
5-(2,4-dimethylphenyl)-1H-pyrazole-4-carbonitrile
CID 39096346
4-(2,6-difluoro-3-methylphenyl)-1H-pyrazol-5-amine
CID 117298239
5-amino-1-(3-fluoro-4-methylphenyl)pyrazole-4-carbonitrile
CID 97036063
4-fluoro-1H-pyrazole-5-carbonitrile
CID 22288727
4-(2,6-difluoro-3-methylsulfanylphenyl)-1H-pyrazol-5-amine
CID 117354762

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-(3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaen-8-yl)benzonitrile;ethane?
The IUPAC name of 2,4-difluoro-3-(3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaen-8-yl)benzonitrile;ethane (CID 163302603) is 2,4-difluoro-3-(3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaen-8-yl)benzonitrile;ethane.
What is the SMILES notation for 2,4-difluoro-3-(3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaen-8-yl)benzonitrile;ethane?
The canonical SMILES for 2,4-difluoro-3-(3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaen-8-yl)benzonitrile;ethane is CC.N#Cc1ccc(F)c(C2=Nc3cn[nH]c3-c3cnn4c3N2CC4)c1F.
What is the InChIKey of 2,4-difluoro-3-(3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaen-8-yl)benzonitrile;ethane?
The InChIKey is IDYLUHREMNTGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2N7.C2H6/c17-10-2-1-8(5-19)13(18)12(10)15-22-11-7-20-23-14(11)9-6-21-25-4-3-24(15)16(9)25;1-2/h1-2,6-7H,3-4H2,(H,20,23);1-2H3.
What are the key properties of 2,4-difluoro-3-(3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaen-8-yl)benzonitrile;ethane?
2,4-difluoro-3-(3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaen-8-yl)benzonitrile;ethane has a molecular weight of 367.36 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-(3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaen-8-yl)benzonitrile;ethane is sourced from PubChem (CID 163302603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).