(8R)-11-(4-bromophenyl)-8-(4-hydroxy-3-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

C27H24BrN3O7S2 — CID 43845968

IUPAC(8R)-11-(4-bromophenyl)-8-(4-hydroxy-3-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
SMILESCOc1cc([C@@H]2c3sc(=O)n(CC(=O)N4CCOCC4)c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)ccc1O
InChIInChI=1S/C27H24BrN3O7S2/c1-37-18-12-14(2-7-17(18)32)20-21-22(25(35)31(24(21)34)16-5-3-15(28)4-6-16)39-26-23(20)40-27(36)30(26)13-19(33)29-8-10-38-11-9-29/h2-7,12,20-22,32H,8-11,13H2,1H3/t20-,21?,22?/m0/s1
InChIKeyUQWBRKDSHKJLCA-HWELCPFYSA-N
MW646.54 g/mol
LogP3.04
Rot. Bonds5

About (8R)-11-(4-bromophenyl)-8-(4-hydroxy-3-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

(8R)-11-(4-bromophenyl)-8-(4-hydroxy-3-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 43845968) has the molecular formula C27H24BrN3O7S2 and a molecular weight of 646.54 g/mol. Its IUPAC name is (8R)-11-(4-bromophenyl)-8-(4-hydroxy-3-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(8R)-11-(4-bromophenyl)-8-(4-hydroxy-3-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 CID43845968
Molecular FormulaC27H24BrN3O7S2
Molecular Weight646.54 g/mol
Exact Mass645.02
IUPAC Name(8R)-11-(4-bromophenyl)-8-(4-hydroxy-3-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
SMILESCOc1cc([C@@H]2c3sc(=O)n(CC(=O)N4CCOCC4)c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)ccc1O
InChIInChI=1S/C27H24BrN3O7S2/c1-37-18-12-14(2-7-17(18)32)20-21-22(25(35)31(24(21)34)16-5-3-15(28)4-6-16)39-26-23(20)40-27(36)30(26)13-19(33)29-8-10-38-11-9-29/h2-7,12,20-22,32H,8-11,13H2,1H3/t20-,21?,22?/m0/s1
InChIKeyUQWBRKDSHKJLCA-HWELCPFYSA-N
XLogP3.04
TPSA118.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.54
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (8R)-11-(4-bromophenyl)-8-(4-hydroxy-3-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 with MolForge

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Related Compounds

ethyl 4-[8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 21227574
(8R)-11-(4-chlorophenyl)-8-(3,4-dimethoxyphenyl)-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 43846089
(8S)-11-(4-chlorophenyl)-8-(3,4-dimethoxyphenyl)-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 103596505
(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
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
(8S)-11-(4-bromophenyl)-8-[4-(dimethylamino)phenyl]-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 16634675
(1S,8R,9S)-8-(4-hydroxy-3-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 18862966
ethyl 4-[8-(4-bromophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 43847359
ethyl 4-[(8R)-8-(4-hydroxy-3-methoxyphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 43846196
(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
(8S)-8-(4-chlorophenyl)-11-(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 16635559
(8S)-8-(4-tert-butylphenyl)-11-(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 16635557

Frequently Asked Questions

What is the IUPAC name of (8R)-11-(4-bromophenyl)-8-(4-hydroxy-3-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 (8R)-11-(4-bromophenyl)-8-(4-hydroxy-3-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 43845968) is (8R)-11-(4-bromophenyl)-8-(4-hydroxy-3-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 (8R)-11-(4-bromophenyl)-8-(4-hydroxy-3-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 (8R)-11-(4-bromophenyl)-8-(4-hydroxy-3-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 COc1cc([C@@H]2c3sc(=O)n(CC(=O)N4CCOCC4)c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)ccc1O.
What is the InChIKey of (8R)-11-(4-bromophenyl)-8-(4-hydroxy-3-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 UQWBRKDSHKJLCA-HWELCPFYSA-N. The full InChI is InChI=1S/C27H24BrN3O7S2/c1-37-18-12-14(2-7-17(18)32)20-21-22(25(35)31(24(21)34)16-5-3-15(28)4-6-16)39-26-23(20)40-27(36)30(26)13-19(33)29-8-10-38-11-9-29/h2-7,12,20-22,32H,8-11,13H2,1H3/t20-,21?,22?/m0/s1.
What are the key properties of (8R)-11-(4-bromophenyl)-8-(4-hydroxy-3-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?
(8R)-11-(4-bromophenyl)-8-(4-hydroxy-3-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 646.54 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-11-(4-bromophenyl)-8-(4-hydroxy-3-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 43845968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).