8-(2,6-difluorophenyl)-3,4,7,9,12,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,11-pentaene

C13H8F2N6 — CID 166043233

IUPAC8-(2,6-difluorophenyl)-3,4,7,9,12,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,11-pentaene
SMILESFc1cccc(F)c1C1=Nc2cn[nH]c2-c2[nH]ncc2N1
InChIInChI=1S/C13H8F2N6/c14-6-2-1-3-7(15)10(6)13-18-8-4-16-20-11(8)12-9(19-13)5-17-21-12/h1-5H,(H,16,20)(H,17,21)(H,18,19)
InChIKeyCXUOPUDUXOWREQ-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.58
Rot. Bonds1

About 8-(2,6-difluorophenyl)-3,4,7,9,12,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,11-pentaene

8-(2,6-difluorophenyl)-3,4,7,9,12,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,11-pentaene (PubChem CID 166043233) has the molecular formula C13H8F2N6 and a molecular weight of 286.25 g/mol. Its IUPAC name is 8-(2,6-difluorophenyl)-3,4,7,9,12,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,11-pentaene.

Molecular Properties

Compound Name8-(2,6-difluorophenyl)-3,4,7,9,12,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,11-pentaene
PubChem CID166043233
Molecular FormulaC13H8F2N6
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC Name8-(2,6-difluorophenyl)-3,4,7,9,12,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,11-pentaene
SMILESFc1cccc(F)c1C1=Nc2cn[nH]c2-c2[nH]ncc2N1
InChIInChI=1S/C13H8F2N6/c14-6-2-1-3-7(15)10(6)13-18-8-4-16-20-11(8)12-9(19-13)5-17-21-12/h1-5H,(H,16,20)(H,17,21)(H,18,19)
InChIKeyCXUOPUDUXOWREQ-UHFFFAOYSA-N
XLogP2.58
TPSA81.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 8-(2,6-difluorophenyl)-3,4,7,9,12,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,11-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2,6-difluorophenyl)-9-ethyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043213
5-(2,6-difluorophenyl)-9-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043267
5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043229
methyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate
CID 163404771
5-(2,6-difluorophenyl)-9-(3,6-dihydro-2H-pyran-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 170547180
N-[3-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-8-yl]phenyl]acetamide
CID 170547243
2,2,3,3,5,5,6,6-octadeuterio-4-[8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-13-yl]morpholine
CID 171630370
5-(2-chloro-6-fluorophenyl)-9-(trifluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 170547173
8-(2,6-difluorophenyl)-13-(1H-pyrrol-2-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene
CID 170547214
4-[5-(2,6-difluorophenyl)-7-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine
CID 171630090
8-(2,6-difluorophenyl)-12-(4-methylpiperazin-1-yl)-3,4,7,9,11,13-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene
CID 170547177
8-butan-2-yloxy-5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 170547163

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluorophenyl)-3,4,7,9,12,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,11-pentaene?
The IUPAC name of 8-(2,6-difluorophenyl)-3,4,7,9,12,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,11-pentaene (CID 166043233) is 8-(2,6-difluorophenyl)-3,4,7,9,12,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,11-pentaene.
What is the SMILES notation for 8-(2,6-difluorophenyl)-3,4,7,9,12,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,11-pentaene?
The canonical SMILES for 8-(2,6-difluorophenyl)-3,4,7,9,12,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,11-pentaene is Fc1cccc(F)c1C1=Nc2cn[nH]c2-c2[nH]ncc2N1.
What is the InChIKey of 8-(2,6-difluorophenyl)-3,4,7,9,12,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,11-pentaene?
The InChIKey is CXUOPUDUXOWREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N6/c14-6-2-1-3-7(15)10(6)13-18-8-4-16-20-11(8)12-9(19-13)5-17-21-12/h1-5H,(H,16,20)(H,17,21)(H,18,19).
What are the key properties of 8-(2,6-difluorophenyl)-3,4,7,9,12,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,11-pentaene?
8-(2,6-difluorophenyl)-3,4,7,9,12,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,11-pentaene has a molecular weight of 286.25 g/mol, XLogP of 2.58, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-difluorophenyl)-3,4,7,9,12,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,11-pentaene is sourced from PubChem (CID 166043233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).