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

C18H20F2N4OS — CID 69214048

IUPAC11,12-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
SMILESCOCCC1CN(C2=c3ncc(F)c(F)c3=CNc3sccc32)CCN1
InChIInChI=1S/C18H20F2N4OS/c1-25-6-2-11-10-24(5-4-21-11)17-12-3-7-26-18(12)23-8-13-15(20)14(19)9-22-16(13)17/h3,7-9,11,21,23H,2,4-6,10H2,1H3
InChIKeyZQZOADUAQYYTBQ-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.05
Rot. Bonds4

About 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

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 69214048) has the molecular formula C18H20F2N4OS and a molecular weight of 378.45 g/mol. Its IUPAC name is 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 Name11,12-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 CID69214048
Molecular FormulaC18H20F2N4OS
Molecular Weight378.45 g/mol
Exact Mass378.13
IUPAC Name11,12-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
SMILESCOCCC1CN(C2=c3ncc(F)c(F)c3=CNc3sccc32)CCN1
InChIInChI=1S/C18H20F2N4OS/c1-25-6-2-11-10-24(5-4-21-11)17-12-3-7-26-18(12)23-8-13-15(20)14(19)9-22-16(13)17/h3,7-9,11,21,23H,2,4-6,10H2,1H3
InChIKeyZQZOADUAQYYTBQ-UHFFFAOYSA-N
XLogP1.05
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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 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 69214048) is 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 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 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 COCCC1CN(C2=c3ncc(F)c(F)c3=CNc3sccc32)CCN1.
What is the InChIKey of 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 ZQZOADUAQYYTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4OS/c1-25-6-2-11-10-24(5-4-21-11)17-12-3-7-26-18(12)23-8-13-15(20)14(19)9-22-16(13)17/h3,7-9,11,21,23H,2,4-6,10H2,1H3.
What are the key properties of 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?
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 378.45 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 69214048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).