2-[(16-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]-N,N-dimethylethanamine

C21H20FNOS2 — CID 22478356

IUPAC2-[(16-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]-N,N-dimethylethanamine
SMILESCN(C)CCOCc1cc2c(s1)-c1ccc(F)cc1Sc1ccccc1-2
InChIInChI=1S/C21H20FNOS2/c1-23(2)9-10-24-13-15-12-18-16-5-3-4-6-19(16)26-20-11-14(22)7-8-17(20)21(18)25-15/h3-8,11-12H,9-10,13H2,1-2H3
InChIKeyYPGJTKRRSKBTLG-UHFFFAOYSA-N
MW385.53 g/mol
LogP5.76
Rot. Bonds5

About 2-[(16-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]-N,N-dimethylethanamine

2-[(16-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]-N,N-dimethylethanamine (PubChem CID 22478356) has the molecular formula C21H20FNOS2 and a molecular weight of 385.53 g/mol. Its IUPAC name is 2-[(16-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]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(16-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]-N,N-dimethylethanamine
PubChem CID22478356
Molecular FormulaC21H20FNOS2
Molecular Weight385.53 g/mol
Exact Mass385.10
IUPAC Name2-[(16-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]-N,N-dimethylethanamine
SMILESCN(C)CCOCc1cc2c(s1)-c1ccc(F)cc1Sc1ccccc1-2
InChIInChI=1S/C21H20FNOS2/c1-23(2)9-10-24-13-15-12-18-16-5-3-4-6-19(16)26-20-11-14(22)7-8-17(20)21(18)25-15/h3-8,11-12H,9-10,13H2,1-2H3
InChIKeyYPGJTKRRSKBTLG-UHFFFAOYSA-N
XLogP5.76
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(16-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]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(16-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]-N,N-dimethylethanamine?
The IUPAC name of 2-[(16-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]-N,N-dimethylethanamine (CID 22478356) is 2-[(16-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]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(16-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]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(16-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]-N,N-dimethylethanamine is CN(C)CCOCc1cc2c(s1)-c1ccc(F)cc1Sc1ccccc1-2.
What is the InChIKey of 2-[(16-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]-N,N-dimethylethanamine?
The InChIKey is YPGJTKRRSKBTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNOS2/c1-23(2)9-10-24-13-15-12-18-16-5-3-4-6-19(16)26-20-11-14(22)7-8-17(20)21(18)25-15/h3-8,11-12H,9-10,13H2,1-2H3.
What are the key properties of 2-[(16-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]-N,N-dimethylethanamine?
2-[(16-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]-N,N-dimethylethanamine has a molecular weight of 385.53 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(16-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]-N,N-dimethylethanamine is sourced from PubChem (CID 22478356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).