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

C19H23FN4OS — CID 69213908

IUPAC11-fluoro-2-[3-(3-methoxypropyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
SMILESCOCCCC1CN(C2=c3nccc(F)c3=CNc3sccc32)CCN1
InChIInChI=1S/C19H23FN4OS/c1-25-9-2-3-13-12-24(8-7-21-13)18-14-5-10-26-19(14)23-11-15-16(20)4-6-22-17(15)18/h4-6,10-11,13,21,23H,2-3,7-9,12H2,1H3
InChIKeyDYIQIFWLVGEWNA-UHFFFAOYSA-N
MW374.49 g/mol
LogP1.30
Rot. Bonds5

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

11-fluoro-2-[3-(3-methoxypropyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene (PubChem CID 69213908) has the molecular formula C19H23FN4OS and a molecular weight of 374.49 g/mol. Its IUPAC name is 11-fluoro-2-[3-(3-methoxypropyl)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-fluoro-2-[3-(3-methoxypropyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
PubChem CID69213908
Molecular FormulaC19H23FN4OS
Molecular Weight374.49 g/mol
Exact Mass374.16
IUPAC Name11-fluoro-2-[3-(3-methoxypropyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
SMILESCOCCCC1CN(C2=c3nccc(F)c3=CNc3sccc32)CCN1
InChIInChI=1S/C19H23FN4OS/c1-25-9-2-3-13-12-24(8-7-21-13)18-14-5-10-26-19(14)23-11-15-16(20)4-6-22-17(15)18/h4-6,10-11,13,21,23H,2-3,7-9,12H2,1H3
InChIKeyDYIQIFWLVGEWNA-UHFFFAOYSA-N
XLogP1.30
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11-fluoro-2-[3-(3-methoxypropyl)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-fluoro-2-[3-(3-methoxypropyl)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-fluoro-2-[3-(3-methoxypropyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene (CID 69213908) is 11-fluoro-2-[3-(3-methoxypropyl)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-fluoro-2-[3-(3-methoxypropyl)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-fluoro-2-[3-(3-methoxypropyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene is COCCCC1CN(C2=c3nccc(F)c3=CNc3sccc32)CCN1.
What is the InChIKey of 11-fluoro-2-[3-(3-methoxypropyl)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 DYIQIFWLVGEWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4OS/c1-25-9-2-3-13-12-24(8-7-21-13)18-14-5-10-26-19(14)23-11-15-16(20)4-6-22-17(15)18/h4-6,10-11,13,21,23H,2-3,7-9,12H2,1H3.
What are the key properties of 11-fluoro-2-[3-(3-methoxypropyl)piperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
11-fluoro-2-[3-(3-methoxypropyl)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 374.49 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-2-[3-(3-methoxypropyl)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 69213908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).