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

C19H22F2N4OS — CID 69209997

IUPAC11,12-difluoro-2-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
SMILESCOCCC1CN(C2=c3ncc(F)c(F)c3=CNc3sccc32)CCN1C
InChIInChI=1S/C19H22F2N4OS/c1-24-5-6-25(11-12(24)3-7-26-2)18-13-4-8-27-19(13)23-9-14-16(21)15(20)10-22-17(14)18/h4,8-10,12,23H,3,5-7,11H2,1-2H3
InChIKeyAMTKKAAPDVLROE-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.39
Rot. Bonds4

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

11,12-difluoro-2-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene (PubChem CID 69209997) has the molecular formula C19H22F2N4OS and a molecular weight of 392.48 g/mol. Its IUPAC name is 11,12-difluoro-2-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene.

Molecular Properties

Compound Name11,12-difluoro-2-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
PubChem CID69209997
Molecular FormulaC19H22F2N4OS
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name11,12-difluoro-2-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
SMILESCOCCC1CN(C2=c3ncc(F)c(F)c3=CNc3sccc32)CCN1C
InChIInChI=1S/C19H22F2N4OS/c1-24-5-6-25(11-12(24)3-7-26-2)18-13-4-8-27-19(13)23-9-14-16(21)15(20)10-22-17(14)18/h4,8-10,12,23H,3,5-7,11H2,1-2H3
InChIKeyAMTKKAAPDVLROE-UHFFFAOYSA-N
XLogP1.39
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11,12-difluoro-2-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,12-difluoro-2-[3-(2-methoxyethyl)-4-methylpiperazin-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 11,12-difluoro-2-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene (CID 69209997) is 11,12-difluoro-2-[3-(2-methoxyethyl)-4-methylpiperazin-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 11,12-difluoro-2-[3-(2-methoxyethyl)-4-methylpiperazin-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 11,12-difluoro-2-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene is COCCC1CN(C2=c3ncc(F)c(F)c3=CNc3sccc32)CCN1C.
What is the InChIKey of 11,12-difluoro-2-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
The InChIKey is AMTKKAAPDVLROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4OS/c1-24-5-6-25(11-12(24)3-7-26-2)18-13-4-8-27-19(13)23-9-14-16(21)15(20)10-22-17(14)18/h4,8-10,12,23H,3,5-7,11H2,1-2H3.
What are the key properties of 11,12-difluoro-2-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
11,12-difluoro-2-[3-(2-methoxyethyl)-4-methylpiperazin-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 392.48 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-difluoro-2-[3-(2-methoxyethyl)-4-methylpiperazin-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 69209997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).