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

C23H24F2N6 — CID 11201011

IUPAC6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8,13-dimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIInChI=1S/C23H24F2N6/c1-15-20-19(5-7-26-15)29(2)22-21(20)27-14-28-23(22)31-11-9-30(10-12-31)8-6-16-3-4-17(24)18(25)13-16/h3-5,7,13-14H,6,8-12H2,1-2H3
InChIKeyDQRJVPCIGZXELF-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.47
Rot. Bonds4

About 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8,13-dimethyl-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]-8,13-dimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 11201011) has the molecular formula C23H24F2N6 and a molecular weight of 422.48 g/mol. Its IUPAC name is 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8,13-dimethyl-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]-8,13-dimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID11201011
Molecular FormulaC23H24F2N6
Molecular Weight422.48 g/mol
Exact Mass422.20
IUPAC Name6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8,13-dimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIInChI=1S/C23H24F2N6/c1-15-20-19(5-7-26-15)29(2)22-21(20)27-14-28-23(22)31-11-9-30(10-12-31)8-6-16-3-4-17(24)18(25)13-16/h3-5,7,13-14H,6,8-12H2,1-2H3
InChIKeyDQRJVPCIGZXELF-UHFFFAOYSA-N
XLogP3.47
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8,13-dimethyl-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]-8,13-dimethyl-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]-8,13-dimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 11201011) is 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8,13-dimethyl-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]-8,13-dimethyl-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]-8,13-dimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C.
What is the InChIKey of 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8,13-dimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is DQRJVPCIGZXELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6/c1-15-20-19(5-7-26-15)29(2)22-21(20)27-14-28-23(22)31-11-9-30(10-12-31)8-6-16-3-4-17(24)18(25)13-16/h3-5,7,13-14H,6,8-12H2,1-2H3.
What are the key properties of 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8,13-dimethyl-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]-8,13-dimethyl-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 422.48 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8,13-dimethyl-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 11201011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).