4-[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]morpholine

C23H22FNO2S2 — CID 10115736

IUPAC4-[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]morpholine
SMILESFc1ccc2c(c1)-c1sc(COCCN3CCOCC3)cc1-c1ccccc1S2
InChIInChI=1S/C23H22FNO2S2/c24-16-5-6-22-20(13-16)23-19(18-3-1-2-4-21(18)29-22)14-17(28-23)15-27-12-9-25-7-10-26-11-8-25/h1-6,13-14H,7-12,15H2
InChIKeyAFUQUVUDWILUQE-UHFFFAOYSA-N
MW427.57 g/mol
LogP5.53
Rot. Bonds5

About 4-[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]morpholine

4-[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]morpholine (PubChem CID 10115736) has the molecular formula C23H22FNO2S2 and a molecular weight of 427.57 g/mol. Its IUPAC name is 4-[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]morpholine.

Molecular Properties

Compound Name4-[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]morpholine
PubChem CID10115736
Molecular FormulaC23H22FNO2S2
Molecular Weight427.57 g/mol
Exact Mass427.11
IUPAC Name4-[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]morpholine
SMILESFc1ccc2c(c1)-c1sc(COCCN3CCOCC3)cc1-c1ccccc1S2
InChIInChI=1S/C23H22FNO2S2/c24-16-5-6-22-20(13-16)23-19(18-3-1-2-4-21(18)29-22)14-17(28-23)15-27-12-9-25-7-10-26-11-8-25/h1-6,13-14H,7-12,15H2
InChIKeyAFUQUVUDWILUQE-UHFFFAOYSA-N
XLogP5.53
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[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]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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]morpholine?
The IUPAC name of 4-[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]morpholine (CID 10115736) is 4-[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]morpholine.
What is the SMILES notation for 4-[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]morpholine?
The canonical SMILES for 4-[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]morpholine is Fc1ccc2c(c1)-c1sc(COCCN3CCOCC3)cc1-c1ccccc1S2.
What is the InChIKey of 4-[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]morpholine?
The InChIKey is AFUQUVUDWILUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO2S2/c24-16-5-6-22-20(13-16)23-19(18-3-1-2-4-21(18)29-22)14-17(28-23)15-27-12-9-25-7-10-26-11-8-25/h1-6,13-14H,7-12,15H2.
What are the key properties of 4-[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]morpholine?
4-[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]morpholine has a molecular weight of 427.57 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]morpholine is sourced from PubChem (CID 10115736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).