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

C28H26F2N6 — CID 11213871

IUPAC8-benzyl-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESFc1ccc(CCN2CCN(c3ncnc4c5cnccc5n(Cc5ccccc5)c34)CC2)cc1F
InChIInChI=1S/C28H26F2N6/c29-23-7-6-20(16-24(23)30)9-11-34-12-14-35(15-13-34)28-27-26(32-19-33-28)22-17-31-10-8-25(22)36(27)18-21-4-2-1-3-5-21/h1-8,10,16-17,19H,9,11-15,18H2
InChIKeyHQAXHHVZNNOKSS-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.67
Rot. Bonds6

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

8-benzyl-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 11213871) has the molecular formula C28H26F2N6 and a molecular weight of 484.55 g/mol. Its IUPAC name is 8-benzyl-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-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 Name8-benzyl-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID11213871
Molecular FormulaC28H26F2N6
Molecular Weight484.55 g/mol
Exact Mass484.22
IUPAC Name8-benzyl-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESFc1ccc(CCN2CCN(c3ncnc4c5cnccc5n(Cc5ccccc5)c34)CC2)cc1F
InChIInChI=1S/C28H26F2N6/c29-23-7-6-20(16-24(23)30)9-11-34-12-14-35(15-13-34)28-27-26(32-19-33-28)22-17-31-10-8-25(22)36(27)18-21-4-2-1-3-5-21/h1-8,10,16-17,19H,9,11-15,18H2
InChIKeyHQAXHHVZNNOKSS-UHFFFAOYSA-N
XLogP4.67
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-benzyl-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-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 8-benzyl-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-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 8-benzyl-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 11213871) is 8-benzyl-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-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 8-benzyl-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-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 8-benzyl-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Fc1ccc(CCN2CCN(c3ncnc4c5cnccc5n(Cc5ccccc5)c34)CC2)cc1F.
What is the InChIKey of 8-benzyl-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-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 HQAXHHVZNNOKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6/c29-23-7-6-20(16-24(23)30)9-11-34-12-14-35(15-13-34)28-27-26(32-19-33-28)22-17-31-10-8-25(22)36(27)18-21-4-2-1-3-5-21/h1-8,10,16-17,19H,9,11-15,18H2.
What are the key properties of 8-benzyl-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
8-benzyl-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-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 484.55 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-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 11213871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).