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

C16H12F2N6 — CID 163302654

IUPAC8-(2,6-difluoro-3-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene
SMILESCc1ccc(F)c(C2=Nc3cn[nH]c3-c3cnn4c3N2CC4)c1F
InChIInChI=1S/C16H12F2N6/c1-8-2-3-10(17)12(13(8)18)15-21-11-7-19-22-14(11)9-6-20-24-5-4-23(15)16(9)24/h2-3,6-7H,4-5H2,1H3,(H,19,22)
InChIKeyYWVDBPJUAVULHW-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.77
Rot. Bonds1

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

8-(2,6-difluoro-3-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene (PubChem CID 163302654) has the molecular formula C16H12F2N6 and a molecular weight of 326.31 g/mol. Its IUPAC name is 8-(2,6-difluoro-3-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene.

Molecular Properties

Compound Name8-(2,6-difluoro-3-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene
PubChem CID163302654
Molecular FormulaC16H12F2N6
Molecular Weight326.31 g/mol
Exact Mass326.11
IUPAC Name8-(2,6-difluoro-3-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene
SMILESCc1ccc(F)c(C2=Nc3cn[nH]c3-c3cnn4c3N2CC4)c1F
InChIInChI=1S/C16H12F2N6/c1-8-2-3-10(17)12(13(8)18)15-21-11-7-19-22-14(11)9-6-20-24-5-4-23(15)16(9)24/h2-3,6-7H,4-5H2,1H3,(H,19,22)
InChIKeyYWVDBPJUAVULHW-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-difluoro-3-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-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

7-fluoro-4-(2-methylpyrazol-3-yl)-1H-pyrazolo[4,5-b]indole
CID 73426638
3-[(2,6-difluoro-3-methylphenyl)methylimino]-N'-[5-[1-(3-methylpyrazol-1-yl)ethyl]-1H-pyrazol-3-yl]propanimidamide
CID 90718652
1-(cyclopropylmethyl)-N-[(Z)-3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-1-(methylideneamino)-3-methyliminoprop-1-enyl]-3-(4-fluorophenyl)-4-methylpyrazol-5-amine
CID 146396526
3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazole
CID 152081043
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
6-[1-[7-[4-[(2R)-butan-2-yl]-1H-pyrazol-5-yl]-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]ethenyl]-5,7-difluoroquinoline
CID 163302536
3-(4-butan-2-yl-1H-pyrazol-5-yl)-4-[1-(2,6-difluoro-3-methylphenyl)ethenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
CID 163302551
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

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluoro-3-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene?
The IUPAC name of 8-(2,6-difluoro-3-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 163302654) is 8-(2,6-difluoro-3-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene.
What is the SMILES notation for 8-(2,6-difluoro-3-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene?
The canonical SMILES for 8-(2,6-difluoro-3-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene is Cc1ccc(F)c(C2=Nc3cn[nH]c3-c3cnn4c3N2CC4)c1F.
What is the InChIKey of 8-(2,6-difluoro-3-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene?
The InChIKey is YWVDBPJUAVULHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N6/c1-8-2-3-10(17)12(13(8)18)15-21-11-7-19-22-14(11)9-6-20-24-5-4-23(15)16(9)24/h2-3,6-7H,4-5H2,1H3,(H,19,22).
What are the key properties of 8-(2,6-difluoro-3-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene?
8-(2,6-difluoro-3-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-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-difluoro-3-methylphenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene is sourced from PubChem (CID 163302654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).