(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C40H29BrClFN2O6 — CID 6656449

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESC[C@@]12C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)N(c4ccc(C(=O)c5ccccc5)cc4)C(=O)[C@@H]31)[C@@H]2c1cc(Br)ccc1O
InChIInChI=1S/C40H29BrClFN2O6/c1-40-29(37(49)45(39(40)51)24-12-15-31(43)30(42)18-24)19-27-25(34(40)28-17-22(41)9-16-32(28)46)13-14-26-33(27)38(50)44(36(26)48)23-10-7-21(8-11-23)35(47)20-5-3-2-4-6-20/h2-13,15-18,26-27,29,33-34,46H,14,19H2,1H3/t26-,27+,29-,33-,34+,40+/m0/s1
InChIKeyPHHBDLKTUXRCST-SMLKWLDZSA-N
MW768.04 g/mol
LogP7.61
Rot. Bonds5

About (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6656449) has the molecular formula C40H29BrClFN2O6 and a molecular weight of 768.04 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6656449
Molecular FormulaC40H29BrClFN2O6
Molecular Weight768.04 g/mol
Exact Mass766.09
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESC[C@@]12C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)N(c4ccc(C(=O)c5ccccc5)cc4)C(=O)[C@@H]31)[C@@H]2c1cc(Br)ccc1O
InChIInChI=1S/C40H29BrClFN2O6/c1-40-29(37(49)45(39(40)51)24-12-15-31(43)30(42)18-24)19-27-25(34(40)28-17-22(41)9-16-32(28)46)13-14-26-33(27)38(50)44(36(26)48)23-10-7-21(8-11-23)35(47)20-5-3-2-4-6-20/h2-13,15-18,26-27,29,33-34,46H,14,19H2,1H3/t26-,27+,29-,33-,34+,40+/m0/s1
InChIKeyPHHBDLKTUXRCST-SMLKWLDZSA-N
XLogP7.61
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.04
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

8-(3-chloro-4-fluorophenyl)-6-(5-chloro-2-hydroxyphenyl)-6a-methyl-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5154430
6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2-(4-ethenylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3574854
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2-(4-ethenylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6656435
(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6657703
6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5080275
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6658159
6-(5-bromo-2-hydroxyphenyl)-6a-methyl-2,8-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4614912
8-(3-chloro-4-fluorophenyl)-6-(2-hydroxyphenyl)-2-(4-iodophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3594242
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6657361
2-(4-benzoylphenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4661038
2-(4-benzoylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4990414
2-(4-bromophenyl)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4303409

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6656449) is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is C[C@@]12C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)N(c4ccc(C(=O)c5ccccc5)cc4)C(=O)[C@@H]31)[C@@H]2c1cc(Br)ccc1O.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is PHHBDLKTUXRCST-SMLKWLDZSA-N. The full InChI is InChI=1S/C40H29BrClFN2O6/c1-40-29(37(49)45(39(40)51)24-12-15-31(43)30(42)18-24)19-27-25(34(40)28-17-22(41)9-16-32(28)46)13-14-26-33(27)38(50)44(36(26)48)23-10-7-21(8-11-23)35(47)20-5-3-2-4-6-20/h2-13,15-18,26-27,29,33-34,46H,14,19H2,1H3/t26-,27+,29-,33-,34+,40+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 768.04 g/mol, XLogP of 7.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6656449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).