(1R,2R,6R,8R,9S)-8-[(1S)-1-[(4-fluorophenyl)methoxy]ethyl]-N,11,11-trimethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine

C19H25FN2O4S — CID 118122485

IUPAC(1R,2R,6R,8R,9S)-8-[(1S)-1-[(4-fluorophenyl)methoxy]ethyl]-N,11,11-trimethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine
SMILESCNC1=N[C@@H]2[C@H]3OC(C)(C)O[C@@H]3[C@@H]([C@H](C)OCc3ccc(F)cc3)O[C@@H]2S1
InChIInChI=1S/C19H25FN2O4S/c1-10(23-9-11-5-7-12(20)8-6-11)14-16-15(25-19(2,3)26-16)13-17(24-14)27-18(21-4)22-13/h5-8,10,13-17H,9H2,1-4H3,(H,21,22)/t10-,13+,14+,15+,16+,17+/m0/s1
InChIKeyQUGROFBNBDRAOQ-ICSCMOCLSA-N
MW396.48 g/mol
LogP2.67
Rot. Bonds4

About (1R,2R,6R,8R,9S)-8-[(1S)-1-[(4-fluorophenyl)methoxy]ethyl]-N,11,11-trimethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine

(1R,2R,6R,8R,9S)-8-[(1S)-1-[(4-fluorophenyl)methoxy]ethyl]-N,11,11-trimethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine (PubChem CID 118122485) has the molecular formula C19H25FN2O4S and a molecular weight of 396.48 g/mol. Its IUPAC name is (1R,2R,6R,8R,9S)-8-[(1S)-1-[(4-fluorophenyl)methoxy]ethyl]-N,11,11-trimethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine.

Molecular Properties

Compound Name(1R,2R,6R,8R,9S)-8-[(1S)-1-[(4-fluorophenyl)methoxy]ethyl]-N,11,11-trimethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine
PubChem CID118122485
Molecular FormulaC19H25FN2O4S
Molecular Weight396.48 g/mol
Exact Mass396.15
IUPAC Name(1R,2R,6R,8R,9S)-8-[(1S)-1-[(4-fluorophenyl)methoxy]ethyl]-N,11,11-trimethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine
SMILESCNC1=N[C@@H]2[C@H]3OC(C)(C)O[C@@H]3[C@@H]([C@H](C)OCc3ccc(F)cc3)O[C@@H]2S1
InChIInChI=1S/C19H25FN2O4S/c1-10(23-9-11-5-7-12(20)8-6-11)14-16-15(25-19(2,3)26-16)13-17(24-14)27-18(21-4)22-13/h5-8,10,13-17H,9H2,1-4H3,(H,21,22)/t10-,13+,14+,15+,16+,17+/m0/s1
InChIKeyQUGROFBNBDRAOQ-ICSCMOCLSA-N
XLogP2.67
TPSA61.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,2R,6R,8R,9S)-8-[(1S)-1-[(4-fluorophenyl)methoxy]ethyl]-N,11,11-trimethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,8R,9S)-8-[(1S)-1-[(4-fluorophenyl)methoxy]ethyl]-N,11,11-trimethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine?
The IUPAC name of (1R,2R,6R,8R,9S)-8-[(1S)-1-[(4-fluorophenyl)methoxy]ethyl]-N,11,11-trimethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine (CID 118122485) is (1R,2R,6R,8R,9S)-8-[(1S)-1-[(4-fluorophenyl)methoxy]ethyl]-N,11,11-trimethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine.
What is the SMILES notation for (1R,2R,6R,8R,9S)-8-[(1S)-1-[(4-fluorophenyl)methoxy]ethyl]-N,11,11-trimethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine?
The canonical SMILES for (1R,2R,6R,8R,9S)-8-[(1S)-1-[(4-fluorophenyl)methoxy]ethyl]-N,11,11-trimethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine is CNC1=N[C@@H]2[C@H]3OC(C)(C)O[C@@H]3[C@@H]([C@H](C)OCc3ccc(F)cc3)O[C@@H]2S1.
What is the InChIKey of (1R,2R,6R,8R,9S)-8-[(1S)-1-[(4-fluorophenyl)methoxy]ethyl]-N,11,11-trimethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine?
The InChIKey is QUGROFBNBDRAOQ-ICSCMOCLSA-N. The full InChI is InChI=1S/C19H25FN2O4S/c1-10(23-9-11-5-7-12(20)8-6-11)14-16-15(25-19(2,3)26-16)13-17(24-14)27-18(21-4)22-13/h5-8,10,13-17H,9H2,1-4H3,(H,21,22)/t10-,13+,14+,15+,16+,17+/m0/s1.
What are the key properties of (1R,2R,6R,8R,9S)-8-[(1S)-1-[(4-fluorophenyl)methoxy]ethyl]-N,11,11-trimethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine?
(1R,2R,6R,8R,9S)-8-[(1S)-1-[(4-fluorophenyl)methoxy]ethyl]-N,11,11-trimethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine has a molecular weight of 396.48 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,8R,9S)-8-[(1S)-1-[(4-fluorophenyl)methoxy]ethyl]-N,11,11-trimethyl-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-amine is sourced from PubChem (CID 118122485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).