6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-13-(4-methylpiperazin-1-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C27H32F2N8 — CID 11237491

IUPAC6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-13-(4-methylpiperazin-1-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCN1CCN(c2nccc3c2c2ncnc(N4CCN(CCc5ccc(F)c(F)c5)CC4)c2n3C)CC1
InChIInChI=1S/C27H32F2N8/c1-33-9-13-36(14-10-33)26-23-22(5-7-30-26)34(2)25-24(23)31-18-32-27(25)37-15-11-35(12-16-37)8-6-19-3-4-20(28)21(29)17-19/h3-5,7,17-18H,6,8-16H2,1-2H3
InChIKeyMDWLGJHHJRIDOS-UHFFFAOYSA-N
MW506.61 g/mol
LogP2.91
Rot. Bonds5

About 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-13-(4-methylpiperazin-1-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-13-(4-methylpiperazin-1-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 11237491) has the molecular formula C27H32F2N8 and a molecular weight of 506.61 g/mol. Its IUPAC name is 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-13-(4-methylpiperazin-1-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-13-(4-methylpiperazin-1-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID11237491
Molecular FormulaC27H32F2N8
Molecular Weight506.61 g/mol
Exact Mass506.27
IUPAC Name6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-13-(4-methylpiperazin-1-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCN1CCN(c2nccc3c2c2ncnc(N4CCN(CCc5ccc(F)c(F)c5)CC4)c2n3C)CC1
InChIInChI=1S/C27H32F2N8/c1-33-9-13-36(14-10-33)26-23-22(5-7-30-26)34(2)25-24(23)31-18-32-27(25)37-15-11-35(12-16-37)8-6-19-3-4-20(28)21(29)17-19/h3-5,7,17-18H,6,8-16H2,1-2H3
InChIKeyMDWLGJHHJRIDOS-UHFFFAOYSA-N
XLogP2.91
TPSA56.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-13-(4-methylpiperazin-1-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-13-(4-methylpiperazin-1-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-13-(4-methylpiperazin-1-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 11237491) is 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-13-(4-methylpiperazin-1-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-13-(4-methylpiperazin-1-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-13-(4-methylpiperazin-1-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CN1CCN(c2nccc3c2c2ncnc(N4CCN(CCc5ccc(F)c(F)c5)CC4)c2n3C)CC1.
What is the InChIKey of 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-13-(4-methylpiperazin-1-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is MDWLGJHHJRIDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N8/c1-33-9-13-36(14-10-33)26-23-22(5-7-30-26)34(2)25-24(23)31-18-32-27(25)37-15-11-35(12-16-37)8-6-19-3-4-20(28)21(29)17-19/h3-5,7,17-18H,6,8-16H2,1-2H3.
What are the key properties of 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-13-(4-methylpiperazin-1-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-13-(4-methylpiperazin-1-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 506.61 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-13-(4-methylpiperazin-1-yl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 11237491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).