(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C32H32ClFN2O5 — CID 6658140

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@@]2(C)[C@H]3c2cc(C)c(O)c(C)c2)C1=O
InChIInChI=1S/C32H32ClFN2O5/c1-5-10-35-28(38)20-8-7-19-21(25(20)30(35)40)14-22-29(39)36(18-6-9-24(34)23(33)13-18)31(41)32(22,4)26(19)17-11-15(2)27(37)16(3)12-17/h6-7,9,11-13,20-22,25-26,37H,5,8,10,14H2,1-4H3/t20-,21+,22-,25-,26-,32+/m0/s1
InChIKeyRBGGRXGZYRLDRE-SZCVOIGOSA-N
MW579.07 g/mol
LogP5.44
Rot. Bonds4

About (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6658140) has the molecular formula C32H32ClFN2O5 and a molecular weight of 579.07 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6658140
Molecular FormulaC32H32ClFN2O5
Molecular Weight579.07 g/mol
Exact Mass578.20
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@@]2(C)[C@H]3c2cc(C)c(O)c(C)c2)C1=O
InChIInChI=1S/C32H32ClFN2O5/c1-5-10-35-28(38)20-8-7-19-21(25(20)30(35)40)14-22-29(39)36(18-6-9-24(34)23(33)13-18)31(41)32(22,4)26(19)17-11-15(2)27(37)16(3)12-17/h6-7,9,11-13,20-22,25-26,37H,5,8,10,14H2,1-4H3/t20-,21+,22-,25-,26-,32+/m0/s1
InChIKeyRBGGRXGZYRLDRE-SZCVOIGOSA-N
XLogP5.44
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.07
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-2-propyl-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

8-(3-chloro-4-fluorophenyl)-6-(2-hydroxyphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5169403
(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-chloro-4-hydroxyphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6657912
8-(3-chloro-4-fluorophenyl)-2-(4-ethylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4650120
8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4693668
8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4645286
8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-(4-iodophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4695240
8-(3-chloro-4-fluorophenyl)-2-ethyl-6-(4-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4080653
8-(3-chloro-4-fluorophenyl)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4319476
8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3268090
6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6658056
3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 6657712
8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4590622

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6658140) is (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@@]2(C)[C@H]3c2cc(C)c(O)c(C)c2)C1=O.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is RBGGRXGZYRLDRE-SZCVOIGOSA-N. The full InChI is InChI=1S/C32H32ClFN2O5/c1-5-10-35-28(38)20-8-7-19-21(25(20)30(35)40)14-22-29(39)36(18-6-9-24(34)23(33)13-18)31(41)32(22,4)26(19)17-11-15(2)27(37)16(3)12-17/h6-7,9,11-13,20-22,25-26,37H,5,8,10,14H2,1-4H3/t20-,21+,22-,25-,26-,32+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 579.07 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6658140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).