3-[(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-dimethylpropan-1-amine

C22H21ClFNOS2 — CID 10140069

IUPAC3-[(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-dimethylpropan-1-amine
SMILESCN(C)CCCOCc1cc2c(s1)-c1cc(F)cc(Cl)c1Sc1ccccc1-2
InChIInChI=1S/C22H21ClFNOS2/c1-25(2)8-5-9-26-13-15-12-17-16-6-3-4-7-20(16)28-22-18(21(17)27-15)10-14(24)11-19(22)23/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3
InChIKeyGURDHMJNADBIDP-UHFFFAOYSA-N
MW434.00 g/mol
LogP6.81
Rot. Bonds6

About 3-[(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-dimethylpropan-1-amine

3-[(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-dimethylpropan-1-amine (PubChem CID 10140069) has the molecular formula C22H21ClFNOS2 and a molecular weight of 434.00 g/mol. Its IUPAC name is 3-[(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-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[(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-dimethylpropan-1-amine
PubChem CID10140069
Molecular FormulaC22H21ClFNOS2
Molecular Weight434.00 g/mol
Exact Mass433.07
IUPAC Name3-[(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-dimethylpropan-1-amine
SMILESCN(C)CCCOCc1cc2c(s1)-c1cc(F)cc(Cl)c1Sc1ccccc1-2
InChIInChI=1S/C22H21ClFNOS2/c1-25(2)8-5-9-26-13-15-12-17-16-6-3-4-7-20(16)28-22-18(21(17)27-15)10-14(24)11-19(22)23/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3
InChIKeyGURDHMJNADBIDP-UHFFFAOYSA-N
XLogP6.81
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.00
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(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-dimethylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(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-dimethylpropan-1-amine?
The IUPAC name of 3-[(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-dimethylpropan-1-amine (CID 10140069) is 3-[(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-dimethylpropan-1-amine.
What is the SMILES notation for 3-[(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-dimethylpropan-1-amine?
The canonical SMILES for 3-[(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-dimethylpropan-1-amine is CN(C)CCCOCc1cc2c(s1)-c1cc(F)cc(Cl)c1Sc1ccccc1-2.
What is the InChIKey of 3-[(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-dimethylpropan-1-amine?
The InChIKey is GURDHMJNADBIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFNOS2/c1-25(2)8-5-9-26-13-15-12-17-16-6-3-4-7-20(16)28-22-18(21(17)27-15)10-14(24)11-19(22)23/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3.
What are the key properties of 3-[(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-dimethylpropan-1-amine?
3-[(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-dimethylpropan-1-amine has a molecular weight of 434.00 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(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-dimethylpropan-1-amine is sourced from PubChem (CID 10140069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).