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

C20H25FN4OS — CID 69210766

IUPAC2-[3-(2-ethoxyethyl)piperazin-1-yl]-12-fluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
SMILESCCOCCC1CN(C2=c3ncc(F)cc3=CNc3sc(C)cc32)CCN1
InChIInChI=1S/C20H25FN4OS/c1-3-26-7-4-16-12-25(6-5-22-16)19-17-8-13(2)27-20(17)24-10-14-9-15(21)11-23-18(14)19/h8-11,16,22,24H,3-7,12H2,1-2H3
InChIKeyGMGLJIKXUKVUHA-UHFFFAOYSA-N
MW388.51 g/mol
LogP1.61
Rot. Bonds5

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

2-[3-(2-ethoxyethyl)piperazin-1-yl]-12-fluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene (PubChem CID 69210766) has the molecular formula C20H25FN4OS and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[3-(2-ethoxyethyl)piperazin-1-yl]-12-fluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene.

Molecular Properties

Compound Name2-[3-(2-ethoxyethyl)piperazin-1-yl]-12-fluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
PubChem CID69210766
Molecular FormulaC20H25FN4OS
Molecular Weight388.51 g/mol
Exact Mass388.17
IUPAC Name2-[3-(2-ethoxyethyl)piperazin-1-yl]-12-fluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
SMILESCCOCCC1CN(C2=c3ncc(F)cc3=CNc3sc(C)cc32)CCN1
InChIInChI=1S/C20H25FN4OS/c1-3-26-7-4-16-12-25(6-5-22-16)19-17-8-13(2)27-20(17)24-10-14-9-15(21)11-23-18(14)19/h8-11,16,22,24H,3-7,12H2,1-2H3
InChIKeyGMGLJIKXUKVUHA-UHFFFAOYSA-N
XLogP1.61
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-(2-ethoxyethyl)piperazin-1-yl]-12-fluoro-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 2-[3-(2-ethoxyethyl)piperazin-1-yl]-12-fluoro-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 2-[3-(2-ethoxyethyl)piperazin-1-yl]-12-fluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene (CID 69210766) is 2-[3-(2-ethoxyethyl)piperazin-1-yl]-12-fluoro-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 2-[3-(2-ethoxyethyl)piperazin-1-yl]-12-fluoro-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 2-[3-(2-ethoxyethyl)piperazin-1-yl]-12-fluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene is CCOCCC1CN(C2=c3ncc(F)cc3=CNc3sc(C)cc32)CCN1.
What is the InChIKey of 2-[3-(2-ethoxyethyl)piperazin-1-yl]-12-fluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
The InChIKey is GMGLJIKXUKVUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4OS/c1-3-26-7-4-16-12-25(6-5-22-16)19-17-8-13(2)27-20(17)24-10-14-9-15(21)11-23-18(14)19/h8-11,16,22,24H,3-7,12H2,1-2H3.
What are the key properties of 2-[3-(2-ethoxyethyl)piperazin-1-yl]-12-fluoro-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
2-[3-(2-ethoxyethyl)piperazin-1-yl]-12-fluoro-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 388.51 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 2-[3-(2-ethoxyethyl)piperazin-1-yl]-12-fluoro-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 69210766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).