6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C39H34Cl2FN3O7 — CID 3615435

IUPAC6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(C=CC2C3=CCC4C(=O)N(c5ccc(N6CCOCC6)cc5)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)ccc1O
InChIInChI=1S/C39H34Cl2FN3O7/c1-51-32-20-22(3-15-31(32)46)2-14-30-27-12-13-28-33(35(48)44(34(28)47)25-10-8-24(9-11-25)43-16-18-52-19-17-43)29(27)21-38(40)36(49)45(37(50)39(30,38)41)26-6-4-23(42)5-7-26/h2-12,14-15,20,28-30,33,46H,13,16-19,21H2,1H3
InChIKeyALMSNMXPSKCTMA-UHFFFAOYSA-N
MW746.62 g/mol
LogP5.69
Rot. Bonds6

About 6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3615435) has the molecular formula C39H34Cl2FN3O7 and a molecular weight of 746.62 g/mol. Its IUPAC name is 6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID3615435
Molecular FormulaC39H34Cl2FN3O7
Molecular Weight746.62 g/mol
Exact Mass745.18
IUPAC Name6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(C=CC2C3=CCC4C(=O)N(c5ccc(N6CCOCC6)cc5)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)ccc1O
InChIInChI=1S/C39H34Cl2FN3O7/c1-51-32-20-22(3-15-31(32)46)2-14-30-27-12-13-28-33(35(48)44(34(28)47)25-10-8-24(9-11-25)43-16-18-52-19-17-43)29(27)21-38(40)36(49)45(37(50)39(30,38)41)26-6-4-23(42)5-7-26/h2-12,14-15,20,28-30,33,46H,13,16-19,21H2,1H3
InChIKeyALMSNMXPSKCTMA-UHFFFAOYSA-N
XLogP5.69
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.62
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

2-(4-bromophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3366454
(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646977
(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-[2-(4-hydroxyphenyl)ethyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646831
4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 6646889
(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646789
2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4177141
(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646796
(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
6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5063023
(3aS,6S,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646743
6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4189389
(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646991

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3615435) is 6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C=CC2C3=CCC4C(=O)N(c5ccc(N6CCOCC6)cc5)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)ccc1O.
What is the InChIKey of 6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is ALMSNMXPSKCTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34Cl2FN3O7/c1-51-32-20-22(3-15-31(32)46)2-14-30-27-12-13-28-33(35(48)44(34(28)47)25-10-8-24(9-11-25)43-16-18-52-19-17-43)29(27)21-38(40)36(49)45(37(50)39(30,38)41)26-6-4-23(42)5-7-26/h2-12,14-15,20,28-30,33,46H,13,16-19,21H2,1H3.
What are the key properties of 6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 746.62 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3615435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).