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

C24H27F2N7 — CID 11293909

IUPAC6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N,8-trimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
SMILESCN(C)c1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIInChI=1S/C24H27F2N7/c1-30(2)23-20-19(6-8-27-23)31(3)22-21(20)28-15-29-24(22)33-12-10-32(11-13-33)9-7-16-4-5-17(25)18(26)14-16/h4-6,8,14-15H,7,9-13H2,1-3H3
InChIKeyNICIICGVYGSKJC-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.23
Rot. Bonds5

About 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N,8-trimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine

6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N,8-trimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine (PubChem CID 11293909) has the molecular formula C24H27F2N7 and a molecular weight of 451.53 g/mol. Its IUPAC name is 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N,8-trimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine.

Molecular Properties

Compound Name6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N,8-trimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
PubChem CID11293909
Molecular FormulaC24H27F2N7
Molecular Weight451.53 g/mol
Exact Mass451.23
IUPAC Name6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N,8-trimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
SMILESCN(C)c1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIInChI=1S/C24H27F2N7/c1-30(2)23-20-19(6-8-27-23)31(3)22-21(20)28-15-29-24(22)33-12-10-32(11-13-33)9-7-16-4-5-17(25)18(26)14-16/h4-6,8,14-15H,7,9-13H2,1-3H3
InChIKeyNICIICGVYGSKJC-UHFFFAOYSA-N
XLogP3.23
TPSA53.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N,8-trimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine 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]-N,N,8-trimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
The IUPAC name of 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N,8-trimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine (CID 11293909) is 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N,8-trimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine.
What is the SMILES notation for 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N,8-trimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
The canonical SMILES for 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N,8-trimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine is CN(C)c1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C.
What is the InChIKey of 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N,8-trimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
The InChIKey is NICIICGVYGSKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N7/c1-30(2)23-20-19(6-8-27-23)31(3)22-21(20)28-15-29-24(22)33-12-10-32(11-13-33)9-7-16-4-5-17(25)18(26)14-16/h4-6,8,14-15H,7,9-13H2,1-3H3.
What are the key properties of 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N,8-trimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N,8-trimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine has a molecular weight of 451.53 g/mol, XLogP of 3.23, 5 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]-N,N,8-trimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine is sourced from PubChem (CID 11293909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).