2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C42H33ClFN3O8 — CID 4598934

IUPAC2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(O)cc(OC)c1C1C2=CCC3C(=O)N(c4ccc(-c5nc6ccccc6o5)cc4)C(=O)C3C2CC2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C21C
InChIInChI=1S/C42H33ClFN3O8/c1-42-27(39(50)47(41(42)52)22-12-15-29(44)28(43)16-22)19-26-24(36(42)35-32(53-2)17-23(48)18-33(35)54-3)13-14-25-34(26)40(51)46(38(25)49)21-10-8-20(9-11-21)37-45-30-6-4-5-7-31(30)55-37/h4-13,15-18,25-27,34,36,48H,14,19H2,1-3H3
InChIKeyMZNPMLBEGCOQIY-UHFFFAOYSA-N
MW762.19 g/mol
LogP7.45
Rot. Bonds6

About 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4598934) has the molecular formula C42H33ClFN3O8 and a molecular weight of 762.19 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4598934
Molecular FormulaC42H33ClFN3O8
Molecular Weight762.19 g/mol
Exact Mass761.19
IUPAC Name2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(O)cc(OC)c1C1C2=CCC3C(=O)N(c4ccc(-c5nc6ccccc6o5)cc4)C(=O)C3C2CC2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C21C
InChIInChI=1S/C42H33ClFN3O8/c1-42-27(39(50)47(41(42)52)22-12-15-29(44)28(43)16-22)19-26-24(36(42)35-32(53-2)17-23(48)18-33(35)54-3)13-14-25-34(26)40(51)46(38(25)49)21-10-8-20(9-11-21)37-45-30-6-4-5-7-31(30)55-37/h4-13,15-18,25-27,34,36,48H,14,19H2,1-3H3
InChIKeyMZNPMLBEGCOQIY-UHFFFAOYSA-N
XLogP7.45
TPSA139.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.19
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-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

2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(5-bromo-2-hydroxy-3-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 4070281
2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-5-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5142396
2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4098755
2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3461861
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6658504
2-(4-acetylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3498320
(3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6658536
2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4282693
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6657573
8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3685751
(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
(3aS,6R,6aS,10aR,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661196

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4598934) is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-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 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(O)cc(OC)c1C1C2=CCC3C(=O)N(c4ccc(-c5nc6ccccc6o5)cc4)C(=O)C3C2CC2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C21C.
What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is MZNPMLBEGCOQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33ClFN3O8/c1-42-27(39(50)47(41(42)52)22-12-15-29(44)28(43)16-22)19-26-24(36(42)35-32(53-2)17-23(48)18-33(35)54-3)13-14-25-34(26)40(51)46(38(25)49)21-10-8-20(9-11-21)37-45-30-6-4-5-7-31(30)55-37/h4-13,15-18,25-27,34,36,48H,14,19H2,1-3H3.
What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-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 762.19 g/mol, XLogP of 7.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-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 4598934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).