(3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C37H27Cl2N3O7 — CID 6648010

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCN1C(=O)[C@]2(Cl)C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(-c6nc7ccccc7o6)cc5)C(=O)[C@@H]43)[C@H](C3=COc4ccc(O)cc4C3)[C@]2(Cl)C1=O
InChIInChI=1S/C37H27Cl2N3O7/c1-41-34(46)36(38)16-25-23(30(37(36,39)35(41)47)20-14-19-15-22(43)10-13-27(19)48-17-20)11-12-24-29(25)33(45)42(32(24)44)21-8-6-18(7-9-21)31-40-26-4-2-3-5-28(26)49-31/h2-11,13,15,17,24-25,29-30,43H,12,14,16H2,1H3/t24-,25+,29-,30-,36+,37-/m0/s1
InChIKeyJFEJWHCKNSIRDW-OCWJJYLLSA-N
MW696.54 g/mol
LogP5.74
Rot. Bonds3

About (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6648010) has the molecular formula C37H27Cl2N3O7 and a molecular weight of 696.54 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name(3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6648010
Molecular FormulaC37H27Cl2N3O7
Molecular Weight696.54 g/mol
Exact Mass695.12
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCN1C(=O)[C@]2(Cl)C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(-c6nc7ccccc7o6)cc5)C(=O)[C@@H]43)[C@H](C3=COc4ccc(O)cc4C3)[C@]2(Cl)C1=O
InChIInChI=1S/C37H27Cl2N3O7/c1-41-34(46)36(38)16-25-23(30(37(36,39)35(41)47)20-14-19-15-22(43)10-13-27(19)48-17-20)11-12-24-29(25)33(45)42(32(24)44)21-8-6-18(7-9-21)31-40-26-4-2-3-5-28(26)49-31/h2-11,13,15,17,24-25,29-30,43H,12,14,16H2,1H3/t24-,25+,29-,30-,36+,37-/m0/s1
InChIKeyJFEJWHCKNSIRDW-OCWJJYLLSA-N
XLogP5.74
TPSA130.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.54
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-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-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5112474
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
[3-[6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 5009606
2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4648785
(3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647554
2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4156766
(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,6R,6aS,10aR,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6-hydroxy-4H-chromen-3-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661766
6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
CID 4190173
2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(4-hydroxy-3,5-dimethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4185038
6a,9a-dichloro-8-(4-fluorophenyl)-2-hydroxy-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3447162
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6648053

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6648010) is (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN1C(=O)[C@]2(Cl)C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(-c6nc7ccccc7o6)cc5)C(=O)[C@@H]43)[C@H](C3=COc4ccc(O)cc4C3)[C@]2(Cl)C1=O.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is JFEJWHCKNSIRDW-OCWJJYLLSA-N. The full InChI is InChI=1S/C37H27Cl2N3O7/c1-41-34(46)36(38)16-25-23(30(37(36,39)35(41)47)20-14-19-15-22(43)10-13-27(19)48-17-20)11-12-24-29(25)33(45)42(32(24)44)21-8-6-18(7-9-21)31-40-26-4-2-3-5-28(26)49-31/h2-11,13,15,17,24-25,29-30,43H,12,14,16H2,1H3/t24-,25+,29-,30-,36+,37-/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
(3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 696.54 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6648010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).