3-[(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-dimethylpropan-1-amine

C21H21FN2O2S — CID 11234490

IUPAC3-[(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-dimethylpropan-1-amine
SMILESCN(C)CCCOCc1nc2c(s1)-c1ccccc1Oc1ccc(F)cc1-2
InChIInChI=1S/C21H21FN2O2S/c1-24(2)10-5-11-25-13-19-23-20-16-12-14(22)8-9-18(16)26-17-7-4-3-6-15(17)21(20)27-19/h3-4,6-9,12H,5,10-11,13H2,1-2H3
InChIKeyDIGZMTZERQUQEZ-UHFFFAOYSA-N
MW384.48 g/mol
LogP5.19
Rot. Bonds6

About 3-[(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-dimethylpropan-1-amine

3-[(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-dimethylpropan-1-amine (PubChem CID 11234490) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[(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-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[(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-dimethylpropan-1-amine
PubChem CID11234490
Molecular FormulaC21H21FN2O2S
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC Name3-[(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-dimethylpropan-1-amine
SMILESCN(C)CCCOCc1nc2c(s1)-c1ccccc1Oc1ccc(F)cc1-2
InChIInChI=1S/C21H21FN2O2S/c1-24(2)10-5-11-25-13-19-23-20-16-12-14(22)8-9-18(16)26-17-7-4-3-6-15(17)21(20)27-19/h3-4,6-9,12H,5,10-11,13H2,1-2H3
InChIKeyDIGZMTZERQUQEZ-UHFFFAOYSA-N
XLogP5.19
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(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-dimethylpropan-1-amine?
The IUPAC name of 3-[(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-dimethylpropan-1-amine (CID 11234490) is 3-[(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-dimethylpropan-1-amine.
What is the SMILES notation for 3-[(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-dimethylpropan-1-amine?
The canonical SMILES for 3-[(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-dimethylpropan-1-amine is CN(C)CCCOCc1nc2c(s1)-c1ccccc1Oc1ccc(F)cc1-2.
What is the InChIKey of 3-[(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-dimethylpropan-1-amine?
The InChIKey is DIGZMTZERQUQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c1-24(2)10-5-11-25-13-19-23-20-16-12-14(22)8-9-18(16)26-17-7-4-3-6-15(17)21(20)27-19/h3-4,6-9,12H,5,10-11,13H2,1-2H3.
What are the key properties of 3-[(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-dimethylpropan-1-amine?
3-[(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-dimethylpropan-1-amine has a molecular weight of 384.48 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(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-dimethylpropan-1-amine is sourced from PubChem (CID 11234490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).