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

C19H22F2N4OS — CID 69214161

IUPAC11,12-difluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-5-methyl-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=CNc3sc(C)cc32)CCN1
InChIInChI=1S/C19H22F2N4OS/c1-11-7-13-18(25-5-4-22-12(10-25)3-6-26-2)17-14(8-24-19(13)27-11)16(21)15(20)9-23-17/h7-9,12,22,24H,3-6,10H2,1-2H3
InChIKeySEKPQCQIMDFEPR-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.36
Rot. Bonds4

About 11,12-difluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-5-methyl-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]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene (PubChem CID 69214161) 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)piperazin-1-yl]-5-methyl-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]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
PubChem CID69214161
Molecular FormulaC19H22F2N4OS
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name11,12-difluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-5-methyl-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=CNc3sc(C)cc32)CCN1
InChIInChI=1S/C19H22F2N4OS/c1-11-7-13-18(25-5-4-22-12(10-25)3-6-26-2)17-14(8-24-19(13)27-11)16(21)15(20)9-23-17/h7-9,12,22,24H,3-6,10H2,1-2H3
InChIKeySEKPQCQIMDFEPR-UHFFFAOYSA-N
XLogP1.36
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 11,12-difluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-5-methyl-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]-5-methyl-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]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene (CID 69214161) is 11,12-difluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-5-methyl-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]-5-methyl-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]-5-methyl-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=CNc3sc(C)cc32)CCN1.
What is the InChIKey of 11,12-difluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
The InChIKey is SEKPQCQIMDFEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4OS/c1-11-7-13-18(25-5-4-22-12(10-25)3-6-26-2)17-14(8-24-19(13)27-11)16(21)15(20)9-23-17/h7-9,12,22,24H,3-6,10H2,1-2H3.
What are the key properties of 11,12-difluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-5-methyl-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]-5-methyl-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 1.36, 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]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene is sourced from PubChem (CID 69214161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).