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

C39H32ClFN2O5 — CID 6659854

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(c5ccc(F)c(Cl)c5)C(=O)[C@@]3(C)[C@H]4c3c(O)ccc4ccccc34)C2=O)cc1
InChIInChI=1S/C39H32ClFN2O5/c1-3-20-8-11-22(12-9-20)42-35(45)26-15-14-25-27(32(26)37(42)47)19-28-36(46)43(23-13-16-30(41)29(40)18-23)38(48)39(28,2)34(25)33-24-7-5-4-6-21(24)10-17-31(33)44/h4-14,16-18,26-28,32,34,44H,3,15,19H2,1-2H3/t26-,27+,28-,32-,34+,39+/m0/s1
InChIKeyLBLZXPHSCFPLQG-CSMFKILZSA-N
MW663.15 g/mol
LogP7.34
Rot. Bonds4

About (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-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)-2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6659854) has the molecular formula C39H32ClFN2O5 and a molecular weight of 663.15 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-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)-2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6659854
Molecular FormulaC39H32ClFN2O5
Molecular Weight663.15 g/mol
Exact Mass662.20
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(c5ccc(F)c(Cl)c5)C(=O)[C@@]3(C)[C@H]4c3c(O)ccc4ccccc34)C2=O)cc1
InChIInChI=1S/C39H32ClFN2O5/c1-3-20-8-11-22(12-9-20)42-35(45)26-15-14-25-27(32(26)37(42)47)19-28-36(46)43(23-13-16-30(41)29(40)18-23)38(48)39(28,2)34(25)33-24-7-5-4-6-21(24)10-17-31(33)44/h4-14,16-18,26-28,32,34,44H,3,15,19H2,1-2H3/t26-,27+,28-,32-,34+,39+/m0/s1
InChIKeyLBLZXPHSCFPLQG-CSMFKILZSA-N
XLogP7.34
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.15
LogP ≤ 57.34
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)-2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-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

[3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-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 6659883
8-(3-chloro-4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 3474193
8-(3-chloro-4-fluorophenyl)-2-(4-ethylphenyl)-6-(4-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4088607
8-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3486826
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
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-ethylphenyl)-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659056
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(1-hydroxynaphthalen-2-yl)-2-(4-iodophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659976
8-(3-chloro-4-fluorophenyl)-6-(5-chloro-2-hydroxyphenyl)-6a-methyl-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5154430
[3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 6659845
8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4153407
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659837
8-(3-chloro-4-fluorophenyl)-6-(2-hydroxyphenyl)-2-(4-iodophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3594242

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-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)-2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6659854) is (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-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 (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-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)-2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(c5ccc(F)c(Cl)c5)C(=O)[C@@]3(C)[C@H]4c3c(O)ccc4ccccc34)C2=O)cc1.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is LBLZXPHSCFPLQG-CSMFKILZSA-N. The full InChI is InChI=1S/C39H32ClFN2O5/c1-3-20-8-11-22(12-9-20)42-35(45)26-15-14-25-27(32(26)37(42)47)19-28-36(46)43(23-13-16-30(41)29(40)18-23)38(48)39(28,2)34(25)33-24-7-5-4-6-21(24)10-17-31(33)44/h4-14,16-18,26-28,32,34,44H,3,15,19H2,1-2H3/t26-,27+,28-,32-,34+,39+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-methyl-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)-2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-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 663.15 g/mol, XLogP of 7.34, 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)-2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-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 6659854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).