3-[(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-dimethylpropan-1-amine

C22H22FNOS2 — CID 22478331

About 3-[(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-dimethylpropan-1-amine

3-[(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-dimethylpropan-1-amine (PubChem CID 22478331) has the molecular formula C22H22FNOS2 and a molecular weight of 399.56 g/mol. Its IUPAC name is 3-[(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-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[(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-dimethylpropan-1-amine
• PubChem CID: 22478331
• Molecular Formula: C22H22FNOS2
• Molecular Weight: 399.56 g/mol
• Exact Mass: 399.11
• IUPAC Name: 3-[(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-dimethylpropan-1-amine
• SMILES: CN(C)CCCOCc1cc2c(s1)-c1ccc(F)cc1Sc1ccccc1-2
• InChI: InChI=1S/C22H22FNOS2/c1-24(2)10-5-11-25-14-16-13-19-17-6-3-4-7-20(17)27-21-12-15(23)8-9-18(21)22(19)26-16/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3
• InChIKey: DKVPBLTTZDXHJG-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 12.47 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.56
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(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-dimethylpropan-1-amine?

The IUPAC name of 3-[(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-dimethylpropan-1-amine (CID 22478331) is 3-[(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-dimethylpropan-1-amine.

What is the SMILES notation for 3-[(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-dimethylpropan-1-amine?

The canonical SMILES for 3-[(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-dimethylpropan-1-amine is CN(C)CCCOCc1cc2c(s1)-c1ccc(F)cc1Sc1ccccc1-2.

What is the InChIKey of 3-[(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-dimethylpropan-1-amine?

The InChIKey is DKVPBLTTZDXHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNOS2/c1-24(2)10-5-11-25-14-16-13-19-17-6-3-4-7-20(17)27-21-12-15(23)8-9-18(21)22(19)26-16/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3.

What are the key properties of 3-[(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-dimethylpropan-1-amine?

3-[(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-dimethylpropan-1-amine has a molecular weight of 399.56 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(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-dimethylpropan-1-amine is sourced from PubChem (CID 22478331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).