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

C23H25F2N7 — CID 11270541

IUPAC6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,8-dimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
SMILESCNc1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIInChI=1S/C23H25F2N7/c1-26-22-19-18(5-7-27-22)30(2)21-20(19)28-14-29-23(21)32-11-9-31(10-12-32)8-6-15-3-4-16(24)17(25)13-15/h3-5,7,13-14H,6,8-12H2,1-2H3,(H,26,27)
InChIKeyAGHKIFOPIORNFQ-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.20
Rot. Bonds5

About 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,8-dimethyl-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,8-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 11270541) has the molecular formula C23H25F2N7 and a molecular weight of 437.50 g/mol. Its IUPAC name is 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,8-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 Name6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,8-dimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
PubChem CID11270541
Molecular FormulaC23H25F2N7
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,8-dimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
SMILESCNc1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIInChI=1S/C23H25F2N7/c1-26-22-19-18(5-7-27-22)30(2)21-20(19)28-14-29-23(21)32-11-9-31(10-12-32)8-6-15-3-4-16(24)17(25)13-15/h3-5,7,13-14H,6,8-12H2,1-2H3,(H,26,27)
InChIKeyAGHKIFOPIORNFQ-UHFFFAOYSA-N
XLogP3.20
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,8-dimethyl-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,8-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 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,8-dimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine (CID 11270541) is 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,8-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 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,8-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 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,8-dimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine is CNc1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C.
What is the InChIKey of 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,8-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 AGHKIFOPIORNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N7/c1-26-22-19-18(5-7-27-22)30(2)21-20(19)28-14-29-23(21)32-11-9-31(10-12-32)8-6-15-3-4-16(24)17(25)13-15/h3-5,7,13-14H,6,8-12H2,1-2H3,(H,26,27).
What are the key properties of 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,8-dimethyl-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,8-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 437.50 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 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,8-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 11270541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).