6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carbonitrile

C23H21F2N7 — CID 11305058

IUPAC6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carbonitrile
SMILESCn1c2nccc(C#N)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIInChI=1S/C23H21F2N7/c1-30-21-20(19-16(13-26)4-6-27-22(19)30)28-14-29-23(21)32-10-8-31(9-11-32)7-5-15-2-3-17(24)18(25)12-15/h2-4,6,12,14H,5,7-11H2,1H3
InChIKeyIMOXPKLBVPNSID-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.03
Rot. Bonds4

About 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carbonitrile

6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carbonitrile (PubChem CID 11305058) has the molecular formula C23H21F2N7 and a molecular weight of 433.47 g/mol. Its IUPAC name is 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carbonitrile.

Molecular Properties

Compound Name6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carbonitrile
PubChem CID11305058
Molecular FormulaC23H21F2N7
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carbonitrile
SMILESCn1c2nccc(C#N)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIInChI=1S/C23H21F2N7/c1-30-21-20(19-16(13-26)4-6-27-22(19)30)28-14-29-23(21)32-10-8-31(9-11-32)7-5-15-2-3-17(24)18(25)12-15/h2-4,6,12,14H,5,7-11H2,1H3
InChIKeyIMOXPKLBVPNSID-UHFFFAOYSA-N
XLogP3.03
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carbonitrile 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-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carbonitrile?
The IUPAC name of 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carbonitrile (CID 11305058) is 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carbonitrile.
What is the SMILES notation for 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carbonitrile?
The canonical SMILES for 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carbonitrile is Cn1c2nccc(C#N)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21.
What is the InChIKey of 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carbonitrile?
The InChIKey is IMOXPKLBVPNSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N7/c1-30-21-20(19-16(13-26)4-6-27-22(19)30)28-14-29-23(21)32-10-8-31(9-11-32)7-5-15-2-3-17(24)18(25)12-15/h2-4,6,12,14H,5,7-11H2,1H3.
What are the key properties of 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carbonitrile?
6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carbonitrile has a molecular weight of 433.47 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carbonitrile is sourced from PubChem (CID 11305058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).