8-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-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

C27H30FN3S2 — CID 87886168

IUPAC8-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-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@@H](CCc3cccc(F)c3)C2)SS1
InChIInChI=1S/C27H30FN3S2/c1-18(2)14-22-16-24-26(25-23(27(24)33-32-22)8-3-4-11-30-25)31-13-12-29-21(17-31)10-9-19-6-5-7-20(28)15-19/h3-8,11,15-16,18,21,29H,9-10,12-14,17H2,1-2H3/t21-/m0/s1
InChIKeyISNGQZGIVGZAEF-NRFANRHFSA-N
MW479.69 g/mol
LogP6.88
Rot. Bonds6

About 8-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-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-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-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 87886168) has the molecular formula C27H30FN3S2 and a molecular weight of 479.69 g/mol. Its IUPAC name is 8-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-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-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-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 CID87886168
Molecular FormulaC27H30FN3S2
Molecular Weight479.69 g/mol
Exact Mass479.19
IUPAC Name8-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-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@@H](CCc3cccc(F)c3)C2)SS1
InChIInChI=1S/C27H30FN3S2/c1-18(2)14-22-16-24-26(25-23(27(24)33-32-22)8-3-4-11-30-25)31-13-12-29-21(17-31)10-9-19-6-5-7-20(28)15-19/h3-8,11,15-16,18,21,29H,9-10,12-14,17H2,1-2H3/t21-/m0/s1
InChIKeyISNGQZGIVGZAEF-NRFANRHFSA-N
XLogP6.88
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.69
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-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-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-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 87886168) is 8-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-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-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-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-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-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@@H](CCc3cccc(F)c3)C2)SS1.
What is the InChIKey of 8-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-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 ISNGQZGIVGZAEF-NRFANRHFSA-N. The full InChI is InChI=1S/C27H30FN3S2/c1-18(2)14-22-16-24-26(25-23(27(24)33-32-22)8-3-4-11-30-25)31-13-12-29-21(17-31)10-9-19-6-5-7-20(28)15-19/h3-8,11,15-16,18,21,29H,9-10,12-14,17H2,1-2H3/t21-/m0/s1.
What are the key properties of 8-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-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-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-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 479.69 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperazin-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 87886168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).