1-[2-[(17-fluoro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]pyrrolidine

C23H22FNOS2 — CID 10160930

IUPAC1-[2-[(17-fluoro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]pyrrolidine
SMILESFc1ccc2c(c1)-c1sc(COCCN3CCCC3)cc1-c1ccccc1S2
InChIInChI=1S/C23H22FNOS2/c24-16-7-8-22-20(13-16)23-19(18-5-1-2-6-21(18)28-22)14-17(27-23)15-26-12-11-25-9-3-4-10-25/h1-2,5-8,13-14H,3-4,9-12,15H2
InChIKeyLIHFGJLDKHLHFE-UHFFFAOYSA-N
MW411.57 g/mol
LogP6.30
Rot. Bonds5

About 1-[2-[(17-fluoro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]pyrrolidine

1-[2-[(17-fluoro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]pyrrolidine (PubChem CID 10160930) has the molecular formula C23H22FNOS2 and a molecular weight of 411.57 g/mol. Its IUPAC name is 1-[2-[(17-fluoro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[(17-fluoro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]pyrrolidine
PubChem CID10160930
Molecular FormulaC23H22FNOS2
Molecular Weight411.57 g/mol
Exact Mass411.11
IUPAC Name1-[2-[(17-fluoro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]pyrrolidine
SMILESFc1ccc2c(c1)-c1sc(COCCN3CCCC3)cc1-c1ccccc1S2
InChIInChI=1S/C23H22FNOS2/c24-16-7-8-22-20(13-16)23-19(18-5-1-2-6-21(18)28-22)14-17(27-23)15-26-12-11-25-9-3-4-10-25/h1-2,5-8,13-14H,3-4,9-12,15H2
InChIKeyLIHFGJLDKHLHFE-UHFFFAOYSA-N
XLogP6.30
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.57
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-[(17-fluoro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]pyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(17-fluoro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]pyrrolidine?
The IUPAC name of 1-[2-[(17-fluoro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]pyrrolidine (CID 10160930) is 1-[2-[(17-fluoro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[(17-fluoro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]pyrrolidine?
The canonical SMILES for 1-[2-[(17-fluoro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]pyrrolidine is Fc1ccc2c(c1)-c1sc(COCCN3CCCC3)cc1-c1ccccc1S2.
What is the InChIKey of 1-[2-[(17-fluoro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]pyrrolidine?
The InChIKey is LIHFGJLDKHLHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNOS2/c24-16-7-8-22-20(13-16)23-19(18-5-1-2-6-21(18)28-22)14-17(27-23)15-26-12-11-25-9-3-4-10-25/h1-2,5-8,13-14H,3-4,9-12,15H2.
What are the key properties of 1-[2-[(17-fluoro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]pyrrolidine?
1-[2-[(17-fluoro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]pyrrolidine has a molecular weight of 411.57 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(17-fluoro-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]ethyl]pyrrolidine is sourced from PubChem (CID 10160930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).