(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C32H23Cl2FN2O5 — CID 6644691

IUPAC(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(c4ccc(F)cc4)C(=O)[C@@]2(Cl)[C@H]3c2ccc(O)cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C32H23Cl2FN2O5/c33-31-16-24-22(14-15-23-25(24)28(40)36(27(23)39)19-4-2-1-3-5-19)26(17-6-12-21(38)13-7-17)32(31,34)30(42)37(29(31)41)20-10-8-18(35)9-11-20/h1-14,23-26,38H,15-16H2/t23-,24+,25-,26-,31+,32-/m0/s1
InChIKeyNKNPBMZOUWFZRX-JZORGBIPSA-N
MW605.45 g/mol
LogP5.30
Rot. Bonds3

About (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6644691) has the molecular formula C32H23Cl2FN2O5 and a molecular weight of 605.45 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6644691
Molecular FormulaC32H23Cl2FN2O5
Molecular Weight605.45 g/mol
Exact Mass604.10
IUPAC Name(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(c4ccc(F)cc4)C(=O)[C@@]2(Cl)[C@H]3c2ccc(O)cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C32H23Cl2FN2O5/c33-31-16-24-22(14-15-23-25(24)28(40)36(27(23)39)19-4-2-1-3-5-19)26(17-6-12-21(38)13-7-17)32(31,34)30(42)37(29(31)41)20-10-8-18(35)9-11-20/h1-14,23-26,38H,15-16H2/t23-,24+,25-,26-,31+,32-/m0/s1
InChIKeyNKNPBMZOUWFZRX-JZORGBIPSA-N
XLogP5.30
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.45
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxyphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5067317
6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4290735
6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4071961
6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3350590
2-(4-anilinophenyl)-6a,9a-dichloro-6-(4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4693151
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645603
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-2-(4-iodophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644396
6a,9a-dichloro-2-(4-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3334547
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6648035
(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644690
3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 4607997
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644402

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6644691) is (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(c4ccc(F)cc4)C(=O)[C@@]2(Cl)[C@H]3c2ccc(O)cc2)C(=O)N1c1ccccc1.
What is the InChIKey of (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is NKNPBMZOUWFZRX-JZORGBIPSA-N. The full InChI is InChI=1S/C32H23Cl2FN2O5/c33-31-16-24-22(14-15-23-25(24)28(40)36(27(23)39)19-4-2-1-3-5-19)26(17-6-12-21(38)13-7-17)32(31,34)30(42)37(29(31)41)20-10-8-18(35)9-11-20/h1-14,23-26,38H,15-16H2/t23-,24+,25-,26-,31+,32-/m0/s1.
What are the key properties of (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 605.45 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6644691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).