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

C21H19ClFNOS2 — CID 10182773

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
SMILESCN(C)CCOCc1cc2c(s1)-c1cc(F)cc(Cl)c1Sc1ccccc1-2
InChIInChI=1S/C21H19ClFNOS2/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
InChIKeyMZDIBKWWLBUSPY-UHFFFAOYSA-N
MW419.97 g/mol
LogP6.42
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

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 (PubChem CID 10182773) has the molecular formula C21H19ClFNOS2 and a molecular weight of 419.97 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.

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
PubChem CID10182773
Molecular FormulaC21H19ClFNOS2
Molecular Weight419.97 g/mol
Exact Mass419.06
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
SMILESCN(C)CCOCc1cc2c(s1)-c1cc(F)cc(Cl)c1Sc1ccccc1-2
InChIInChI=1S/C21H19ClFNOS2/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
InChIKeyMZDIBKWWLBUSPY-UHFFFAOYSA-N
XLogP6.42
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.97
LogP ≤ 56.42
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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 10115603
CID 10115603
CID 10115736
CID 10115736
CID 10140069
CID 10140069
CID 10159216
CID 10159216
CID 10160930
CID 10160930
CID 10224976
CID 10224976
CID 10298994
CID 10298994
CID 10298995
CID 10298995
CID 22478331
CID 22478331
CID 22478356
CID 22478356
CID 21196
CID 21196
CID 10115602
CID 10115602

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?
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 (CID 10182773) 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.
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?
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 is CN(C)CCOCc1cc2c(s1)-c1cc(F)cc(Cl)c1Sc1ccccc1-2.
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?
The InChIKey is MZDIBKWWLBUSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNOS2/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.
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?
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 has a molecular weight of 419.97 g/mol, XLogP of 6.42, 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 is sourced from PubChem (CID 10182773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).