(8S)-11-(4-fluorophenyl)-8-(4-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

About (8S)-11-(4-fluorophenyl)-8-(4-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

(8S)-11-(4-fluorophenyl)-8-(4-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 (PubChem CID 16636366) has the molecular formula C27H24FN3O6S2 and a molecular weight of 569.64 g/mol. Its IUPAC name is (8S)-11-(4-fluorophenyl)-8-(4-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.

Molecular Properties

Compound Name	(8S)-11-(4-fluorophenyl)-8-(4-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
PubChem CID	16636366
Molecular Formula	C27H24FN3O6S2
Molecular Weight	569.64 g/mol
Exact Mass	569.11
IUPAC Name	(8S)-11-(4-fluorophenyl)-8-(4-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
SMILES	COc1ccc([C@H]2c3sc(=O)n(CC(=O)N4CCOCC4)c3SC3C(=O)N(c4ccc(F)cc4)C(=O)C32)cc1
InChI	InChI=1S/C27H24FN3O6S2/c1-36-18-8-2-15(3-9-18)20-21-22(25(34)31(24(21)33)17-6-4-16(28)5-7-17)38-26-23(20)39-27(35)30(26)14-19(32)29-10-12-37-13-11-29/h2-9,20-22H,10-14H2,1H3/t20-,21?,22?/m1/s1
InChIKey	XRTPPLGWOOKFOB-ITAUSPCMSA-N
XLogP	2.71
TPSA	98.15 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	5
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (8S)-11-(4-fluorophenyl)-8-(4-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?

The IUPAC name of (8S)-11-(4-fluorophenyl)-8-(4-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 16636366) is (8S)-11-(4-fluorophenyl)-8-(4-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.

What is the SMILES notation for (8S)-11-(4-fluorophenyl)-8-(4-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?

The canonical SMILES for (8S)-11-(4-fluorophenyl)-8-(4-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 is COc1ccc([C@H]2c3sc(=O)n(CC(=O)N4CCOCC4)c3SC3C(=O)N(c4ccc(F)cc4)C(=O)C32)cc1.

What is the InChIKey of (8S)-11-(4-fluorophenyl)-8-(4-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?

The InChIKey is XRTPPLGWOOKFOB-ITAUSPCMSA-N. The full InChI is InChI=1S/C27H24FN3O6S2/c1-36-18-8-2-15(3-9-18)20-21-22(25(34)31(24(21)33)17-6-4-16(28)5-7-17)38-26-23(20)39-27(35)30(26)14-19(32)29-10-12-37-13-11-29/h2-9,20-22H,10-14H2,1H3/t20-,21?,22?/m1/s1.

What are the key properties of (8S)-11-(4-fluorophenyl)-8-(4-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?

(8S)-11-(4-fluorophenyl)-8-(4-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 has a molecular weight of 569.64 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-11-(4-fluorophenyl)-8-(4-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 is sourced from PubChem (CID 16636366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).