8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-5-(2-methylpropyl)-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene

C28H32FN3S2 — CID 87886482

IUPAC8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-5-(2-methylpropyl)-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene
SMILESCC(C)CC1=Cc2c(c3ccccnc-3c2N2CCN(C)C(CCc3cccc(F)c3)C2)SS1
InChIInChI=1S/C28H32FN3S2/c1-19(2)15-23-17-25-27(26-24(28(25)34-33-23)9-4-5-12-30-26)32-14-13-31(3)22(18-32)11-10-20-7-6-8-21(29)16-20/h4-9,12,16-17,19,22H,10-11,13-15,18H2,1-3H3
InChIKeyXEKPNGBTUNVHRD-UHFFFAOYSA-N
MW493.72 g/mol
LogP7.22
Rot. Bonds6

About 8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-5-(2-methylpropyl)-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene

8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-5-(2-methylpropyl)-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene (PubChem CID 87886482) has the molecular formula C28H32FN3S2 and a molecular weight of 493.72 g/mol. Its IUPAC name is 8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-5-(2-methylpropyl)-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene.

Molecular Properties

Compound Name8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-5-(2-methylpropyl)-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene
PubChem CID87886482
Molecular FormulaC28H32FN3S2
Molecular Weight493.72 g/mol
Exact Mass493.20
IUPAC Name8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-5-(2-methylpropyl)-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene
SMILESCC(C)CC1=Cc2c(c3ccccnc-3c2N2CCN(C)C(CCc3cccc(F)c3)C2)SS1
InChIInChI=1S/C28H32FN3S2/c1-19(2)15-23-17-25-27(26-24(28(25)34-33-23)9-4-5-12-30-26)32-14-13-31(3)22(18-32)11-10-20-7-6-8-21(29)16-20/h4-9,12,16-17,19,22H,10-11,13-15,18H2,1-3H3
InChIKeyXEKPNGBTUNVHRD-UHFFFAOYSA-N
XLogP7.22
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.72
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-5-(2-methylpropyl)-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-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 8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-5-(2-methylpropyl)-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene?
The IUPAC name of 8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-5-(2-methylpropyl)-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene (CID 87886482) is 8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-5-(2-methylpropyl)-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene.
What is the SMILES notation for 8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-5-(2-methylpropyl)-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene?
The canonical SMILES for 8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-5-(2-methylpropyl)-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene is CC(C)CC1=Cc2c(c3ccccnc-3c2N2CCN(C)C(CCc3cccc(F)c3)C2)SS1.
What is the InChIKey of 8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-5-(2-methylpropyl)-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene?
The InChIKey is XEKPNGBTUNVHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3S2/c1-19(2)15-23-17-25-27(26-24(28(25)34-33-23)9-4-5-12-30-26)32-14-13-31(3)22(18-32)11-10-20-7-6-8-21(29)16-20/h4-9,12,16-17,19,22H,10-11,13-15,18H2,1-3H3.
What are the key properties of 8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-5-(2-methylpropyl)-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene?
8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-5-(2-methylpropyl)-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene has a molecular weight of 493.72 g/mol, XLogP of 7.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-5-(2-methylpropyl)-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene is sourced from PubChem (CID 87886482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).