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

C30H31F2N7 — CID 11386955

IUPAC8-benzyl-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N-dimethyl-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)c1n2Cc1ccccc1
InChIInChI=1S/C30H31F2N7/c1-36(2)29-26-25(10-12-33-29)39(19-22-6-4-3-5-7-22)28-27(26)34-20-35-30(28)38-16-14-37(15-17-38)13-11-21-8-9-23(31)24(32)18-21/h3-10,12,18,20H,11,13-17,19H2,1-2H3
InChIKeyXDYISGGPARFCOJ-UHFFFAOYSA-N
MW527.62 g/mol
LogP4.74
Rot. Bonds7

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

8-benzyl-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N-dimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine (PubChem CID 11386955) has the molecular formula C30H31F2N7 and a molecular weight of 527.62 g/mol. Its IUPAC name is 8-benzyl-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N-dimethyl-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 Name8-benzyl-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N-dimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
PubChem CID11386955
Molecular FormulaC30H31F2N7
Molecular Weight527.62 g/mol
Exact Mass527.26
IUPAC Name8-benzyl-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N-dimethyl-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)c1n2Cc1ccccc1
InChIInChI=1S/C30H31F2N7/c1-36(2)29-26-25(10-12-33-29)39(19-22-6-4-3-5-7-22)28-27(26)34-20-35-30(28)38-16-14-37(15-17-38)13-11-21-8-9-23(31)24(32)18-21/h3-10,12,18,20H,11,13-17,19H2,1-2H3
InChIKeyXDYISGGPARFCOJ-UHFFFAOYSA-N
XLogP4.74
TPSA53.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N-dimethyl-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 8-benzyl-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N-dimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine (CID 11386955) is 8-benzyl-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N-dimethyl-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 8-benzyl-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N-dimethyl-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 8-benzyl-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N-dimethyl-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)c1n2Cc1ccccc1.
What is the InChIKey of 8-benzyl-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N-dimethyl-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 XDYISGGPARFCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N7/c1-36(2)29-26-25(10-12-33-29)39(19-22-6-4-3-5-7-22)28-27(26)34-20-35-30(28)38-16-14-37(15-17-38)13-11-21-8-9-23(31)24(32)18-21/h3-10,12,18,20H,11,13-17,19H2,1-2H3.
What are the key properties of 8-benzyl-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N-dimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
8-benzyl-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N-dimethyl-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 527.62 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N-dimethyl-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 11386955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).