2-[(15-chloro-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]-N,N-dimethylethanamine;hydrochloride

C21H20Cl2FNOS2 — CID 10182772

IUPAC2-[(15-chloro-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]-N,N-dimethylethanamine;hydrochloride
SMILESCN(C)CCOCc1cc2c(s1)-c1cc(F)cc(Cl)c1Sc1ccccc1-2.Cl
InChIInChI=1S/C21H19ClFNOS2.ClH/c1-24(2)7-8-25-12-14-11-16-15-5-3-4-6-19(15)27-21-17(20(16)26-14)9-13(23)10-18(21)22;/h3-6,9-11H,7-8,12H2,1-2H3;1H
InChIKeyUGVDBXNUBXESRK-UHFFFAOYSA-N
MW456.44 g/mol
LogP6.84
Rot. Bonds5

About 2-[(15-chloro-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]-N,N-dimethylethanamine;hydrochloride

2-[(15-chloro-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]-N,N-dimethylethanamine;hydrochloride (PubChem CID 10182772) has the molecular formula C21H20Cl2FNOS2 and a molecular weight of 456.44 g/mol. Its IUPAC name is 2-[(15-chloro-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]-N,N-dimethylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[(15-chloro-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]-N,N-dimethylethanamine;hydrochloride
PubChem CID10182772
Molecular FormulaC21H20Cl2FNOS2
Molecular Weight456.44 g/mol
Exact Mass455.03
IUPAC Name2-[(15-chloro-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]-N,N-dimethylethanamine;hydrochloride
SMILESCN(C)CCOCc1cc2c(s1)-c1cc(F)cc(Cl)c1Sc1ccccc1-2.Cl
InChIInChI=1S/C21H19ClFNOS2.ClH/c1-24(2)7-8-25-12-14-11-16-15-5-3-4-6-19(15)27-21-17(20(16)26-14)9-13(23)10-18(21)22;/h3-6,9-11H,7-8,12H2,1-2H3;1H
InChIKeyUGVDBXNUBXESRK-UHFFFAOYSA-N
XLogP6.84
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.44
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(15-chloro-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]-N,N-dimethylethanamine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(15-chloro-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]-N,N-dimethylethanamine;hydrochloride?
The IUPAC name of 2-[(15-chloro-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]-N,N-dimethylethanamine;hydrochloride (CID 10182772) is 2-[(15-chloro-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]-N,N-dimethylethanamine;hydrochloride.
What is the SMILES notation for 2-[(15-chloro-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]-N,N-dimethylethanamine;hydrochloride?
The canonical SMILES for 2-[(15-chloro-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]-N,N-dimethylethanamine;hydrochloride is CN(C)CCOCc1cc2c(s1)-c1cc(F)cc(Cl)c1Sc1ccccc1-2.Cl.
What is the InChIKey of 2-[(15-chloro-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]-N,N-dimethylethanamine;hydrochloride?
The InChIKey is UGVDBXNUBXESRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNOS2.ClH/c1-24(2)7-8-25-12-14-11-16-15-5-3-4-6-19(15)27-21-17(20(16)26-14)9-13(23)10-18(21)22;/h3-6,9-11H,7-8,12H2,1-2H3;1H.
What are the key properties of 2-[(15-chloro-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]-N,N-dimethylethanamine;hydrochloride?
2-[(15-chloro-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]-N,N-dimethylethanamine;hydrochloride has a molecular weight of 456.44 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(15-chloro-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]-N,N-dimethylethanamine;hydrochloride is sourced from PubChem (CID 10182772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).