(1R,8R,9R)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C29H20BrF3N2O4S2 — CID 19251756

IUPAC(1R,8R,9R)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESCc1ccccc1COc1ccc(Br)cc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]12
InChIInChI=1S/C29H20BrF3N2O4S2/c1-14-6-2-3-7-15(14)13-39-20-11-10-16(30)12-17(20)21-22-24(40-25-23(21)41-28(38)34-25)27(37)35(26(22)36)19-9-5-4-8-18(19)29(31,32)33/h2-12,21-22,24H,13H2,1H3,(H,34,38)/t21-,22-,24+/m0/s1
InChIKeyUIEFTHBSLDGMAK-WPFOTENUSA-N
MW661.52 g/mol
LogP6.90
Rot. Bonds5

About (1R,8R,9R)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(1R,8R,9R)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 19251756) has the molecular formula C29H20BrF3N2O4S2 and a molecular weight of 661.52 g/mol. Its IUPAC name is (1R,8R,9R)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-[2-(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(1R,8R,9R)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID19251756
Molecular FormulaC29H20BrF3N2O4S2
Molecular Weight661.52 g/mol
Exact Mass660.00
IUPAC Name(1R,8R,9R)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESCc1ccccc1COc1ccc(Br)cc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]12
InChIInChI=1S/C29H20BrF3N2O4S2/c1-14-6-2-3-7-15(14)13-39-20-11-10-16(30)12-17(20)21-22-24(40-25-23(21)41-28(38)34-25)27(37)35(26(22)36)19-9-5-4-8-18(19)29(31,32)33/h2-12,21-22,24H,13H2,1H3,(H,34,38)/t21-,22-,24+/m0/s1
InChIKeyUIEFTHBSLDGMAK-WPFOTENUSA-N
XLogP6.90
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.52
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,8R,9R)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-[2-(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

8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43849840
8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850199
(8S)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78581007
2-[(1S,8R,9S)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
CID 19251184
2-[4-bromo-2-[(1R,8R,9R)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide
CID 19255048
2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 78579908
(1R,11S)-9-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43849676
2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide
CID 78579623
(8S)-8-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78578597
8-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43849841
(1R,8R,9R)-8-(5-bromo-2-phenylmethoxyphenyl)-11-(4-fluorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251804
(1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19250990

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9R)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-[2-(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 (1R,8R,9R)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 19251756) is (1R,8R,9R)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-[2-(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 (1R,8R,9R)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-[2-(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 (1R,8R,9R)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is Cc1ccccc1COc1ccc(Br)cc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]12.
What is the InChIKey of (1R,8R,9R)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The InChIKey is UIEFTHBSLDGMAK-WPFOTENUSA-N. The full InChI is InChI=1S/C29H20BrF3N2O4S2/c1-14-6-2-3-7-15(14)13-39-20-11-10-16(30)12-17(20)21-22-24(40-25-23(21)41-28(38)34-25)27(37)35(26(22)36)19-9-5-4-8-18(19)29(31,32)33/h2-12,21-22,24H,13H2,1H3,(H,34,38)/t21-,22-,24+/m0/s1.
What are the key properties of (1R,8R,9R)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
(1R,8R,9R)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-[2-(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 661.52 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9R)-8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-[2-(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 19251756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).