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

C25H29F2N7 — CID 11271256

IUPAC6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-N-propan-2-yl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
SMILESCC(C)Nc1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIInChI=1S/C25H29F2N7/c1-16(2)31-24-21-20(6-8-28-24)32(3)23-22(21)29-15-30-25(23)34-12-10-33(11-13-34)9-7-17-4-5-18(26)19(27)14-17/h4-6,8,14-16H,7,9-13H2,1-3H3,(H,28,31)
InChIKeyRWSWGIHBMBLCKM-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.98
Rot. Bonds6

About 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-N-propan-2-yl-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]-8-methyl-N-propan-2-yl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine (PubChem CID 11271256) has the molecular formula C25H29F2N7 and a molecular weight of 465.55 g/mol. Its IUPAC name is 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-N-propan-2-yl-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]-8-methyl-N-propan-2-yl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
PubChem CID11271256
Molecular FormulaC25H29F2N7
Molecular Weight465.55 g/mol
Exact Mass465.25
IUPAC Name6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-N-propan-2-yl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
SMILESCC(C)Nc1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIInChI=1S/C25H29F2N7/c1-16(2)31-24-21-20(6-8-28-24)32(3)23-22(21)29-15-30-25(23)34-12-10-33(11-13-34)9-7-17-4-5-18(26)19(27)14-17/h4-6,8,14-16H,7,9-13H2,1-3H3,(H,28,31)
InChIKeyRWSWGIHBMBLCKM-UHFFFAOYSA-N
XLogP3.98
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-N-propan-2-yl-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]-8-methyl-N-propan-2-yl-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]-8-methyl-N-propan-2-yl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine (CID 11271256) is 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-N-propan-2-yl-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]-8-methyl-N-propan-2-yl-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]-8-methyl-N-propan-2-yl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine is CC(C)Nc1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C.
What is the InChIKey of 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-N-propan-2-yl-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 RWSWGIHBMBLCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N7/c1-16(2)31-24-21-20(6-8-28-24)32(3)23-22(21)29-15-30-25(23)34-12-10-33(11-13-34)9-7-17-4-5-18(26)19(27)14-17/h4-6,8,14-16H,7,9-13H2,1-3H3,(H,28,31).
What are the key properties of 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-N-propan-2-yl-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]-8-methyl-N-propan-2-yl-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 465.55 g/mol, XLogP of 3.98, 6 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]-8-methyl-N-propan-2-yl-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 11271256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).