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

C43H33ClFN3O7 — CID 4098755

IUPAC2-[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
SMILESCOc1cc(C=CC2C3=CCC4C(=O)N(c5ccc(-c6nc7ccccc7o6)cc5)C(=O)C4C3CC3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)C23C)ccc1O
InChIInChI=1S/C43H33ClFN3O7/c1-43-29(16-7-22-8-18-34(49)36(19-22)54-2)26-14-15-27-37(28(26)21-30(43)40(51)48(42(43)53)25-13-17-32(45)31(44)20-25)41(52)47(39(27)50)24-11-9-23(10-12-24)38-46-33-5-3-4-6-35(33)55-38/h3-14,16-20,27-30,37,49H,15,21H2,1-2H3
InChIKeyAVOIFVWRQHSVJB-UHFFFAOYSA-N
MW758.20 g/mol
LogP7.98
Rot. Bonds6

About 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

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 (PubChem CID 4098755) has the molecular formula C43H33ClFN3O7 and a molecular weight of 758.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID4098755
Molecular FormulaC43H33ClFN3O7
Molecular Weight758.20 g/mol
Exact Mass757.20
IUPAC Name2-[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
SMILESCOc1cc(C=CC2C3=CCC4C(=O)N(c5ccc(-c6nc7ccccc7o6)cc5)C(=O)C4C3CC3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)C23C)ccc1O
InChIInChI=1S/C43H33ClFN3O7/c1-43-29(16-7-22-8-18-34(49)36(19-22)54-2)26-14-15-27-37(28(26)21-30(43)40(51)48(42(43)53)25-13-17-32(45)31(44)20-25)41(52)47(39(27)50)24-11-9-23(10-12-24)38-46-33-5-3-4-6-35(33)55-38/h3-14,16-20,27-30,37,49H,15,21H2,1-2H3
InChIKeyAVOIFVWRQHSVJB-UHFFFAOYSA-N
XLogP7.98
TPSA130.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.20
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[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 with MolForge

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Related Compounds

2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3278783
2-(4-benzoylphenyl)-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 3554064
[3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 6659313
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
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]-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-[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,6S,6aS,9aR,10aS,10bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-2-(4-morpholin-4-ylphenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659274
(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-ethylphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659246
8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-methyl-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3571055
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638980
2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4068769

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C=CC2C3=CCC4C(=O)N(c5ccc(-c6nc7ccccc7o6)cc5)C(=O)C4C3CC3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)C23C)ccc1O.
What is the InChIKey of 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?
The InChIKey is AVOIFVWRQHSVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33ClFN3O7/c1-43-29(16-7-22-8-18-34(49)36(19-22)54-2)26-14-15-27-37(28(26)21-30(43)40(51)48(42(43)53)25-13-17-32(45)31(44)20-25)41(52)47(39(27)50)24-11-9-23(10-12-24)38-46-33-5-3-4-6-35(33)55-38/h3-14,16-20,27-30,37,49H,15,21H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 758.20 g/mol, XLogP of 7.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-[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 is sourced from PubChem (CID 4098755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).