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

C17H13F3N6 — CID 163302649

IUPAC8-[2-(difluoromethyl)-6-fluorophenyl]-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene
SMILESFc1cccc(C(F)F)c1C1=Nc2cn[nH]c2-c2cnn3c2N1CCC3
InChIInChI=1S/C17H13F3N6/c18-11-4-1-3-9(15(19)20)13(11)16-23-12-8-21-24-14(12)10-7-22-26-6-2-5-25(16)17(10)26/h1,3-4,7-8,15H,2,5-6H2,(H,21,24)
InChIKeyXFVRREWINFNYEA-UHFFFAOYSA-N
MW358.33 g/mol
LogP3.65
Rot. Bonds2

About 8-[2-(difluoromethyl)-6-fluorophenyl]-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-(difluoromethyl)-6-fluorophenyl]-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 163302649) has the molecular formula C17H13F3N6 and a molecular weight of 358.33 g/mol. Its IUPAC name is 8-[2-(difluoromethyl)-6-fluorophenyl]-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-(difluoromethyl)-6-fluorophenyl]-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene
PubChem CID163302649
Molecular FormulaC17H13F3N6
Molecular Weight358.33 g/mol
Exact Mass358.12
IUPAC Name8-[2-(difluoromethyl)-6-fluorophenyl]-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene
SMILESFc1cccc(C(F)F)c1C1=Nc2cn[nH]c2-c2cnn3c2N1CCC3
InChIInChI=1S/C17H13F3N6/c18-11-4-1-3-9(15(19)20)13(11)16-23-12-8-21-24-14(12)10-7-22-26-6-2-5-25(16)17(10)26/h1,3-4,7-8,15H,2,5-6H2,(H,21,24)
InChIKeyXFVRREWINFNYEA-UHFFFAOYSA-N
XLogP3.65
TPSA62.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-[2-(difluoromethyl)-6-fluorophenyl]-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
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CID 134806421
3-(4-fluoro-2-methylphenyl)-5-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazine
CID 134808822
1-(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]methanamine
CID 136196782
2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 44622343
2-[difluoro-(4-fluorophenyl)methyl]-N-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58494466
1-(1H-pyrazolo[4,3-b]pyridin-3-yl)-2-[2-(trifluoromethyl)phenyl]-4H-quinazolin-4-amine
CID 69872272
1-(1H-pyrazolo[4,3-b]pyridin-3-yl)-2-[2-(trifluoromethyl)phenyl]-2H-quinazolin-4-amine
CID 69872273
8-(4-fluorophenyl)-7-[1-(1H-pyrazol-5-yl)ethyl]-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazine
CID 118169458
N-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-amine
CID 139399062
2-[difluoro-(4-fluorophenyl)methyl]-6-methanimidoyl-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 143921361
2-[5-(5-fluoro-2-pyridinyl)-4-methyl-1H-pyrazol-3-yl]-1,3-dihydroisoindole
CID 152382615

Frequently Asked Questions

What is the IUPAC name of 8-[2-(difluoromethyl)-6-fluorophenyl]-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-(difluoromethyl)-6-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 163302649) is 8-[2-(difluoromethyl)-6-fluorophenyl]-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-(difluoromethyl)-6-fluorophenyl]-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-(difluoromethyl)-6-fluorophenyl]-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene is Fc1cccc(C(F)F)c1C1=Nc2cn[nH]c2-c2cnn3c2N1CCC3.
What is the InChIKey of 8-[2-(difluoromethyl)-6-fluorophenyl]-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 XFVRREWINFNYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6/c18-11-4-1-3-9(15(19)20)13(11)16-23-12-8-21-24-14(12)10-7-22-26-6-2-5-25(16)17(10)26/h1,3-4,7-8,15H,2,5-6H2,(H,21,24).
What are the key properties of 8-[2-(difluoromethyl)-6-fluorophenyl]-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-(difluoromethyl)-6-fluorophenyl]-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 358.33 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(difluoromethyl)-6-fluorophenyl]-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 163302649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).