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

C16H9F2N7 — CID 163302604

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
SMILESN#Cc1ccc(F)c(C2=Nc3cn[nH]c3-c3cnn4c3N2CC4)c1F
InChIInChI=1S/C16H9F2N7/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/h1-2,6-7H,3-4H2,(H,20,23)
InChIKeyRAYNPSGTXGZRFT-UHFFFAOYSA-N
MW337.29 g/mol
LogP2.33
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

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 (PubChem CID 163302604) has the molecular formula C16H9F2N7 and a molecular weight of 337.29 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.

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
PubChem CID163302604
Molecular FormulaC16H9F2N7
Molecular Weight337.29 g/mol
Exact Mass337.09
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
SMILESN#Cc1ccc(F)c(C2=Nc3cn[nH]c3-c3cnn4c3N2CC4)c1F
InChIInChI=1S/C16H9F2N7/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/h1-2,6-7H,3-4H2,(H,20,23)
InChIKeyRAYNPSGTXGZRFT-UHFFFAOYSA-N
XLogP2.33
TPSA85.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 52.33
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 with MolForge

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Related Compounds

7-(5-chloro-4-methyl-1H-pyrazol-3-yl)-1-[1-(2,6-difluorophenyl)ethenyl]-2,3-dihydroimidazo[2,1-e]pyrazole
CID 163302557
5-Chloro-8-(2,6-difluorophenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene
CID 163302560
8-(2-Chloro-6-fluoro-4-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene
CID 163302563
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
8-(2-Fluoro-6-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene
CID 163302568
2,4-Difluoro-3-(5-methyl-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2,5,7,14-pentaen-8-yl)benzonitrile
CID 163302578
8-(2,6-Difluorophenyl)spiro[3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene-11,1'-cyclopropane]
CID 163302584
8-(2-Chloro-6-fluorophenyl)-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 163302593
Lrrk2-IN-8
CID 163302597
8-(2-Fluorophenyl)-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene
CID 163302599
8-(2,6-Difluorophenyl)-12-methyl-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene
CID 163302601
(11R)-8-(2,6-difluorophenyl)-11-methyl-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene
CID 163302640

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?
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 (CID 163302604) 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.
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?
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 is 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?
The InChIKey is RAYNPSGTXGZRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2N7/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/h1-2,6-7H,3-4H2,(H,20,23).
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?
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 has a molecular weight of 337.29 g/mol, XLogP of 2.33, 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 is sourced from PubChem (CID 163302604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).