1-[8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaen-5-yl]ethanone

C25H25FN4OS2 — CID 87886292

IUPAC1-[8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaen-5-yl]ethanone
SMILESCC(=O)C1=Nc2c(c3ccccnc-3c2N2CCN(C)C(CCc3cccc(F)c3)C2)SS1
InChIInChI=1S/C25H25FN4OS2/c1-16(31)25-28-22-23(21-20(24(22)32-33-25)8-3-4-11-27-21)30-13-12-29(2)19(15-30)10-9-17-6-5-7-18(26)14-17/h3-8,11,14,19H,9-10,12-13,15H2,1-2H3
InChIKeyINUQATBVSHDVQY-UHFFFAOYSA-N
MW480.63 g/mol
LogP5.45
Rot. Bonds5

About 1-[8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaen-5-yl]ethanone

1-[8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaen-5-yl]ethanone (PubChem CID 87886292) has the molecular formula C25H25FN4OS2 and a molecular weight of 480.63 g/mol. Its IUPAC name is 1-[8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaen-5-yl]ethanone.

Molecular Properties

Compound Name1-[8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaen-5-yl]ethanone
PubChem CID87886292
Molecular FormulaC25H25FN4OS2
Molecular Weight480.63 g/mol
Exact Mass480.15
IUPAC Name1-[8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaen-5-yl]ethanone
SMILESCC(=O)C1=Nc2c(c3ccccnc-3c2N2CCN(C)C(CCc3cccc(F)c3)C2)SS1
InChIInChI=1S/C25H25FN4OS2/c1-16(31)25-28-22-23(21-20(24(22)32-33-25)8-3-4-11-27-21)30-13-12-29(2)19(15-30)10-9-17-6-5-7-18(26)14-17/h3-8,11,14,19H,9-10,12-13,15H2,1-2H3
InChIKeyINUQATBVSHDVQY-UHFFFAOYSA-N
XLogP5.45
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaen-5-yl]ethanone?
The IUPAC name of 1-[8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaen-5-yl]ethanone (CID 87886292) is 1-[8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaen-5-yl]ethanone.
What is the SMILES notation for 1-[8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaen-5-yl]ethanone?
The canonical SMILES for 1-[8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaen-5-yl]ethanone is CC(=O)C1=Nc2c(c3ccccnc-3c2N2CCN(C)C(CCc3cccc(F)c3)C2)SS1.
What is the InChIKey of 1-[8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaen-5-yl]ethanone?
The InChIKey is INUQATBVSHDVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4OS2/c1-16(31)25-28-22-23(21-20(24(22)32-33-25)8-3-4-11-27-21)30-13-12-29(2)19(15-30)10-9-17-6-5-7-18(26)14-17/h3-8,11,14,19H,9-10,12-13,15H2,1-2H3.
What are the key properties of 1-[8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaen-5-yl]ethanone?
1-[8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaen-5-yl]ethanone has a molecular weight of 480.63 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-3,4-dithia-6,10-diazatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaen-5-yl]ethanone is sourced from PubChem (CID 87886292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).