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

C25H28F2N6O — CID 11488138

IUPAC6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-13-propan-2-yloxy-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCC(C)Oc1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIInChI=1S/C25H28F2N6O/c1-16(2)34-25-21-20(6-8-28-25)31(3)23-22(21)29-15-30-24(23)33-12-10-32(11-13-33)9-7-17-4-5-18(26)19(27)14-17/h4-6,8,14-16H,7,9-13H2,1-3H3
InChIKeyWFSCZQNQFUCKDD-UHFFFAOYSA-N
MW466.54 g/mol
LogP3.95
Rot. Bonds6

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

6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-13-propan-2-yloxy-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 11488138) has the molecular formula C25H28F2N6O and a molecular weight of 466.54 g/mol. Its IUPAC name is 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-13-propan-2-yloxy-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-13-propan-2-yloxy-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID11488138
Molecular FormulaC25H28F2N6O
Molecular Weight466.54 g/mol
Exact Mass466.23
IUPAC Name6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-13-propan-2-yloxy-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCC(C)Oc1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIInChI=1S/C25H28F2N6O/c1-16(2)34-25-21-20(6-8-28-25)31(3)23-22(21)29-15-30-24(23)33-12-10-32(11-13-33)9-7-17-4-5-18(26)19(27)14-17/h4-6,8,14-16H,7,9-13H2,1-3H3
InChIKeyWFSCZQNQFUCKDD-UHFFFAOYSA-N
XLogP3.95
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-13-propan-2-yloxy-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 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-13-propan-2-yloxy-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-13-propan-2-yloxy-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 11488138) is 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-13-propan-2-yloxy-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 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-13-propan-2-yloxy-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-13-propan-2-yloxy-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CC(C)Oc1nccc2c1c1ncnc(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-13-propan-2-yloxy-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is WFSCZQNQFUCKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6O/c1-16(2)34-25-21-20(6-8-28-25)31(3)23-22(21)29-15-30-24(23)33-12-10-32(11-13-33)9-7-17-4-5-18(26)19(27)14-17/h4-6,8,14-16H,7,9-13H2,1-3H3.
What are the key properties of 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-13-propan-2-yloxy-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-13-propan-2-yloxy-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 466.54 g/mol, XLogP of 3.95, 6 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]-8-methyl-13-propan-2-yloxy-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 11488138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).