(3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C30H21BrF3NO6 — CID 6665257

IUPAC(3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(C1=O)[C@@H](c1cc(OC(F)(F)F)ccc1O)C1=CC[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3[C@@H]1C2
InChIInChI=1S/C30H21BrF3NO6/c1-13-10-23(37)21-12-19-17(7-8-18-25(19)29(40)35(28(18)39)15-4-2-14(31)3-5-15)24(26(21)27(13)38)20-11-16(6-9-22(20)36)41-30(32,33)34/h2-7,9-11,18-19,24-25,36H,8,12H2,1H3/t18-,19+,24+,25-/m0/s1
InChIKeyZRMDBDWPCHCNFS-MKTUGGFXSA-N
MW628.40 g/mol
LogP5.69
Rot. Bonds3

About (3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6665257) has the molecular formula C30H21BrF3NO6 and a molecular weight of 628.40 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name(3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6665257
Molecular FormulaC30H21BrF3NO6
Molecular Weight628.40 g/mol
Exact Mass627.05
IUPAC Name(3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(C1=O)[C@@H](c1cc(OC(F)(F)F)ccc1O)C1=CC[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3[C@@H]1C2
InChIInChI=1S/C30H21BrF3NO6/c1-13-10-23(37)21-12-19-17(7-8-18-25(19)29(40)35(28(18)39)15-4-2-14(31)3-5-15)24(26(21)27(13)38)20-11-16(6-9-22(20)36)41-30(32,33)34/h2-7,9-11,18-19,24-25,36H,8,12H2,1H3/t18-,19+,24+,25-/m0/s1
InChIKeyZRMDBDWPCHCNFS-MKTUGGFXSA-N
XLogP5.69
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.40
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4101792
(3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-2-(4-bromophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665067
(3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665277
3-[(3aS,6R,11aS,11bR)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 6665280
2-(4-acetylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4153126
2-(4-bromophenyl)-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5066803
(3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663745
9-bromo-2-(4-ethenylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5051603
2-tert-butyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5105468
(3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665075
2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5060741
2-(4-anilinophenyl)-9-bromo-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4101183

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of (3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6665257) is (3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for (3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for (3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(C1=O)[C@@H](c1cc(OC(F)(F)F)ccc1O)C1=CC[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3[C@@H]1C2.
What is the InChIKey of (3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is ZRMDBDWPCHCNFS-MKTUGGFXSA-N. The full InChI is InChI=1S/C30H21BrF3NO6/c1-13-10-23(37)21-12-19-17(7-8-18-25(19)29(40)35(28(18)39)15-4-2-14(31)3-5-15)24(26(21)27(13)38)20-11-16(6-9-22(20)36)41-30(32,33)34/h2-7,9-11,18-19,24-25,36H,8,12H2,1H3/t18-,19+,24+,25-/m0/s1.
What are the key properties of (3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
(3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 628.40 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6665257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).