5-ethyl-11,12-difluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene

C20H24F2N4OS — CID 69212516

IUPAC5-ethyl-11,12-difluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
SMILESCCc1cc2c(s1)NC=c1c(F)c(F)cnc1=C2N1CCNC(CCOC)C1
InChIInChI=1S/C20H24F2N4OS/c1-3-13-8-14-19(26-6-5-23-12(11-26)4-7-27-2)18-15(9-25-20(14)28-13)17(22)16(21)10-24-18/h8-10,12,23,25H,3-7,11H2,1-2H3
InChIKeyDGVAPSJFIVGBFO-UHFFFAOYSA-N
MW406.50 g/mol
LogP1.61
Rot. Bonds5

About 5-ethyl-11,12-difluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene

5-ethyl-11,12-difluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene (PubChem CID 69212516) has the molecular formula C20H24F2N4OS and a molecular weight of 406.50 g/mol. Its IUPAC name is 5-ethyl-11,12-difluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene.

Molecular Properties

Compound Name5-ethyl-11,12-difluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
PubChem CID69212516
Molecular FormulaC20H24F2N4OS
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name5-ethyl-11,12-difluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
SMILESCCc1cc2c(s1)NC=c1c(F)c(F)cnc1=C2N1CCNC(CCOC)C1
InChIInChI=1S/C20H24F2N4OS/c1-3-13-8-14-19(26-6-5-23-12(11-26)4-7-27-2)18-15(9-25-20(14)28-13)17(22)16(21)10-24-18/h8-10,12,23,25H,3-7,11H2,1-2H3
InChIKeyDGVAPSJFIVGBFO-UHFFFAOYSA-N
XLogP1.61
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-11,12-difluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
The IUPAC name of 5-ethyl-11,12-difluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene (CID 69212516) is 5-ethyl-11,12-difluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene.
What is the SMILES notation for 5-ethyl-11,12-difluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
The canonical SMILES for 5-ethyl-11,12-difluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene is CCc1cc2c(s1)NC=c1c(F)c(F)cnc1=C2N1CCNC(CCOC)C1.
What is the InChIKey of 5-ethyl-11,12-difluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
The InChIKey is DGVAPSJFIVGBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4OS/c1-3-13-8-14-19(26-6-5-23-12(11-26)4-7-27-2)18-15(9-25-20(14)28-13)17(22)16(21)10-24-18/h8-10,12,23,25H,3-7,11H2,1-2H3.
What are the key properties of 5-ethyl-11,12-difluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
5-ethyl-11,12-difluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene has a molecular weight of 406.50 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-11,12-difluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene is sourced from PubChem (CID 69212516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).