(8S)-8-(2-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C28H24F3N3O6S2 — CID 16635302

IUPAC(8S)-8-(2-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESCOc1ccccc1[C@H]1c2sc(=O)n(CC(=O)N3CCOCC3)c2SC2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C21
InChIInChI=1S/C28H24F3N3O6S2/c1-39-18-8-3-2-7-17(18)20-21-22(25(37)34(24(21)36)16-6-4-5-15(13-16)28(29,30)31)41-26-23(20)42-27(38)33(26)14-19(35)32-9-11-40-12-10-32/h2-8,13,20-22H,9-12,14H2,1H3/t20-,21?,22?/m1/s1
InChIKeyKMQQFRBISJFQSN-ITAUSPCMSA-N
MW619.64 g/mol
LogP3.59
Rot. Bonds5

About (8S)-8-(2-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(8S)-8-(2-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 16635302) has the molecular formula C28H24F3N3O6S2 and a molecular weight of 619.64 g/mol. Its IUPAC name is (8S)-8-(2-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

Compound Name(8S)-8-(2-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID16635302
Molecular FormulaC28H24F3N3O6S2
Molecular Weight619.64 g/mol
Exact Mass619.11
IUPAC Name(8S)-8-(2-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESCOc1ccccc1[C@H]1c2sc(=O)n(CC(=O)N3CCOCC3)c2SC2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C21
InChIInChI=1S/C28H24F3N3O6S2/c1-39-18-8-3-2-7-17(18)20-21-22(25(37)34(24(21)36)16-6-4-5-15(13-16)28(29,30)31)41-26-23(20)42-27(38)33(26)14-19(35)32-9-11-40-12-10-32/h2-8,13,20-22H,9-12,14H2,1H3/t20-,21?,22?/m1/s1
InChIKeyKMQQFRBISJFQSN-ITAUSPCMSA-N
XLogP3.59
TPSA98.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.64
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (8S)-8-(2-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione with MolForge

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Related Compounds

(1R,8R,9R)-8-(2-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19249228
(1R,8R,9R)-4-(2-morpholin-4-yl-2-oxoethyl)-8-phenyl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19248678
8-(2-methoxyphenyl)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43846790
(1R,8R,9R)-8-(2-methoxyphenyl)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19247338
(8S)-11-(4-bromophenyl)-8-(2-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 16634672
(8S)-8-[4-(dimethylamino)phenyl]-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 16635305
2-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
CID 16635246
8-(2-hydroxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 21226981
N-(4-hydroxyphenyl)-2-[8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 43847777
(8R)-8-(3,4-dimethoxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43846437
N-(4-methoxyphenyl)-2-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16635309
8-(3,4-dimethoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43848263

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(2-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The IUPAC name of (8S)-8-(2-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 16635302) is (8S)-8-(2-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.
What is the SMILES notation for (8S)-8-(2-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The canonical SMILES for (8S)-8-(2-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is COc1ccccc1[C@H]1c2sc(=O)n(CC(=O)N3CCOCC3)c2SC2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C21.
What is the InChIKey of (8S)-8-(2-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The InChIKey is KMQQFRBISJFQSN-ITAUSPCMSA-N. The full InChI is InChI=1S/C28H24F3N3O6S2/c1-39-18-8-3-2-7-17(18)20-21-22(25(37)34(24(21)36)16-6-4-5-15(13-16)28(29,30)31)41-26-23(20)42-27(38)33(26)14-19(35)32-9-11-40-12-10-32/h2-8,13,20-22H,9-12,14H2,1H3/t20-,21?,22?/m1/s1.
What are the key properties of (8S)-8-(2-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
(8S)-8-(2-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 619.64 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(2-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 16635302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).