2-[(9-fluoro-13-oxa-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine

C20H19FN2O2S — CID 11773101

IUPAC2-[(9-fluoro-13-oxa-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOCc1nc2c(s1)-c1ccccc1Oc1ccc(F)cc1-2
InChIInChI=1S/C20H19FN2O2S/c1-23(2)9-10-24-12-18-22-19-15-11-13(21)7-8-17(15)25-16-6-4-3-5-14(16)20(19)26-18/h3-8,11H,9-10,12H2,1-2H3
InChIKeyCSDNVMZGFFVXEF-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.80
Rot. Bonds5

About 2-[(9-fluoro-13-oxa-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine

2-[(9-fluoro-13-oxa-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine (PubChem CID 11773101) has the molecular formula C20H19FN2O2S and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-[(9-fluoro-13-oxa-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(9-fluoro-13-oxa-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine
PubChem CID11773101
Molecular FormulaC20H19FN2O2S
Molecular Weight370.45 g/mol
Exact Mass370.12
IUPAC Name2-[(9-fluoro-13-oxa-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOCc1nc2c(s1)-c1ccccc1Oc1ccc(F)cc1-2
InChIInChI=1S/C20H19FN2O2S/c1-23(2)9-10-24-12-18-22-19-15-11-13(21)7-8-17(15)25-16-6-4-3-5-14(16)20(19)26-18/h3-8,11H,9-10,12H2,1-2H3
InChIKeyCSDNVMZGFFVXEF-UHFFFAOYSA-N
XLogP4.80
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(9-fluoro-13-oxa-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(9-fluoro-13-oxa-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[(9-fluoro-13-oxa-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine (CID 11773101) is 2-[(9-fluoro-13-oxa-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(9-fluoro-13-oxa-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(9-fluoro-13-oxa-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine is CN(C)CCOCc1nc2c(s1)-c1ccccc1Oc1ccc(F)cc1-2.
What is the InChIKey of 2-[(9-fluoro-13-oxa-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine?
The InChIKey is CSDNVMZGFFVXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2S/c1-23(2)9-10-24-12-18-22-19-15-11-13(21)7-8-17(15)25-16-6-4-3-5-14(16)20(19)26-18/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of 2-[(9-fluoro-13-oxa-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine?
2-[(9-fluoro-13-oxa-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine has a molecular weight of 370.45 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9-fluoro-13-oxa-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl)methoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 11773101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).