(1R,8R,9R)-11-(4-fluorophenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

About (1R,8R,9R)-11-(4-fluorophenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(1R,8R,9R)-11-(4-fluorophenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 19255092) has the molecular formula C26H22FN3O6S2 and a molecular weight of 555.61 g/mol. Its IUPAC name is (1R,8R,9R)-11-(4-fluorophenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

Compound Name	(1R,8R,9R)-11-(4-fluorophenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID	19255092
Molecular Formula	C26H22FN3O6S2
Molecular Weight	555.61 g/mol
Exact Mass	555.09
IUPAC Name	(1R,8R,9R)-11-(4-fluorophenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILES	O=C(COc1cccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)c1)N1CCOCC1
InChI	InChI=1S/C26H22FN3O6S2/c27-15-4-6-16(7-5-15)30-24(32)20-19(21-23(28-26(34)38-21)37-22(20)25(30)33)14-2-1-3-17(12-14)36-13-18(31)29-8-10-35-11-9-29/h1-7,12,19-20,22H,8-11,13H2,(H,28,34)/t19-,20-,22+/m0/s1
InChIKey	RTNSHZNQVNJNFP-JAXLGGSGSA-N
XLogP	2.61
TPSA	109.01 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (1R,8R,9R)-11-(4-fluorophenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of (1R,8R,9R)-11-(4-fluorophenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 19255092) is (1R,8R,9R)-11-(4-fluorophenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)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 (1R,8R,9R)-11-(4-fluorophenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for (1R,8R,9R)-11-(4-fluorophenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C(COc1cccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)c1)N1CCOCC1.

What is the InChIKey of (1R,8R,9R)-11-(4-fluorophenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is RTNSHZNQVNJNFP-JAXLGGSGSA-N. The full InChI is InChI=1S/C26H22FN3O6S2/c27-15-4-6-16(7-5-15)30-24(32)20-19(21-23(28-26(34)38-21)37-22(20)25(30)33)14-2-1-3-17(12-14)36-13-18(31)29-8-10-35-11-9-29/h1-7,12,19-20,22H,8-11,13H2,(H,28,34)/t19-,20-,22+/m0/s1.

What are the key properties of (1R,8R,9R)-11-(4-fluorophenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

(1R,8R,9R)-11-(4-fluorophenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)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 555.61 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,9R)-11-(4-fluorophenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)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 19255092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).