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;hydrochloride

C22H22Cl2FNOS2 — CID 10140068

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;hydrochloride
SMILESCN(C)CCCOCc1cc2c(s1)-c1cc(F)cc(Cl)c1Sc1ccccc1-2.Cl
InChIInChI=1S/C22H21ClFNOS2.ClH/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;1H
InChIKeyPXCXNYYBFSAIKL-UHFFFAOYSA-N
MW470.46 g/mol
LogP7.23
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;hydrochloride

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;hydrochloride (PubChem CID 10140068) has the molecular formula C22H22Cl2FNOS2 and a molecular weight of 470.46 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;hydrochloride.

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;hydrochloride
PubChem CID10140068
Molecular FormulaC22H22Cl2FNOS2
Molecular Weight470.46 g/mol
Exact Mass469.05
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;hydrochloride
SMILESCN(C)CCCOCc1cc2c(s1)-c1cc(F)cc(Cl)c1Sc1ccccc1-2.Cl
InChIInChI=1S/C22H21ClFNOS2.ClH/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;1H
InChIKeyPXCXNYYBFSAIKL-UHFFFAOYSA-N
XLogP7.23
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.46
LogP ≤ 57.23
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;hydrochloride with MolForge

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Related Compounds

CID 10140069
CID 10140069
CID 10159216
CID 10159216
CID 10182773
CID 10182773
CID 10224976
CID 10224976
CID 10297596
CID 10297596
CID 22478331
CID 22478331
CID 22478356
CID 22478356
CID 9800087
CID 9800087
CID 10158964
CID 10158964
CID 10158965
CID 10158965
CID 10159215
CID 10159215
CID 10160825
CID 10160825

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;hydrochloride?
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;hydrochloride (CID 10140068) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is CN(C)CCCOCc1cc2c(s1)-c1cc(F)cc(Cl)c1Sc1ccccc1-2.Cl.
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;hydrochloride?
The InChIKey is PXCXNYYBFSAIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFNOS2.ClH/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;1H.
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;hydrochloride?
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;hydrochloride has a molecular weight of 470.46 g/mol, XLogP of 7.23, 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;hydrochloride is sourced from PubChem (CID 10140068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).