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

C20H25FN4OS — CID 69213534

IUPAC11-fluoro-2-[3-(3-methoxypropyl)-4-methylpiperazin-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)CCN1C
InChIInChI=1S/C20H25FN4OS/c1-24-8-9-25(13-14(24)4-3-10-26-2)19-15-6-11-27-20(15)23-12-16-17(21)5-7-22-18(16)19/h5-7,11-12,14,23H,3-4,8-10,13H2,1-2H3
InChIKeyBRFRSELOFIEHCT-UHFFFAOYSA-N
MW388.51 g/mol
LogP1.64
Rot. Bonds5

About 11-fluoro-2-[3-(3-methoxypropyl)-4-methylpiperazin-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)-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 69213534) has the molecular formula C20H25FN4OS and a molecular weight of 388.51 g/mol. Its IUPAC name is 11-fluoro-2-[3-(3-methoxypropyl)-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-fluoro-2-[3-(3-methoxypropyl)-4-methylpiperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
PubChem CID69213534
Molecular FormulaC20H25FN4OS
Molecular Weight388.51 g/mol
Exact Mass388.17
IUPAC Name11-fluoro-2-[3-(3-methoxypropyl)-4-methylpiperazin-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)CCN1C
InChIInChI=1S/C20H25FN4OS/c1-24-8-9-25(13-14(24)4-3-10-26-2)19-15-6-11-27-20(15)23-12-16-17(21)5-7-22-18(16)19/h5-7,11-12,14,23H,3-4,8-10,13H2,1-2H3
InChIKeyBRFRSELOFIEHCT-UHFFFAOYSA-N
XLogP1.64
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11-fluoro-2-[3-(3-methoxypropyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-fluoro-2-[3-(3-methoxypropyl)-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-fluoro-2-[3-(3-methoxypropyl)-4-methylpiperazin-1-yl]-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene (CID 69213534) is 11-fluoro-2-[3-(3-methoxypropyl)-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-fluoro-2-[3-(3-methoxypropyl)-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-fluoro-2-[3-(3-methoxypropyl)-4-methylpiperazin-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)CCN1C.
What is the InChIKey of 11-fluoro-2-[3-(3-methoxypropyl)-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 BRFRSELOFIEHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4OS/c1-24-8-9-25(13-14(24)4-3-10-26-2)19-15-6-11-27-20(15)23-12-16-17(21)5-7-22-18(16)19/h5-7,11-12,14,23H,3-4,8-10,13H2,1-2H3.
What are the key properties of 11-fluoro-2-[3-(3-methoxypropyl)-4-methylpiperazin-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)-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 388.51 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-2-[3-(3-methoxypropyl)-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 69213534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).