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

C31H29ClF2N2O5 — CID 6655874

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCC(C)(C)N1C(=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]3c2cccc(F)c2O)C1=O
InChIInChI=1S/C31H29ClF2N2O5/c1-30(2,3)36-26(38)16-10-9-15-18(23(16)28(36)40)13-19-27(39)35(14-8-11-21(33)20(32)12-14)29(41)31(19,4)24(15)17-6-5-7-22(34)25(17)37/h5-9,11-12,16,18-19,23-24,37H,10,13H2,1-4H3/t16-,18+,19-,23-,24+,31+/m0/s1
InChIKeyLJQQTNSPQZHOTC-CZYFIKLVSA-N
MW583.03 g/mol
LogP5.35
Rot. Bonds2

About (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-2-hydroxyphenyl)-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)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6655874) has the molecular formula C31H29ClF2N2O5 and a molecular weight of 583.03 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-2-hydroxyphenyl)-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)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6655874
Molecular FormulaC31H29ClF2N2O5
Molecular Weight583.03 g/mol
Exact Mass582.17
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCC(C)(C)N1C(=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]3c2cccc(F)c2O)C1=O
InChIInChI=1S/C31H29ClF2N2O5/c1-30(2,3)36-26(38)16-10-9-15-18(23(16)28(36)40)13-19-27(39)35(14-8-11-21(33)20(32)12-14)29(41)31(19,4)24(15)17-6-5-7-22(34)25(17)37/h5-9,11-12,16,18-19,23-24,37H,10,13H2,1-4H3/t16-,18+,19-,23-,24+,31+/m0/s1
InChIKeyLJQQTNSPQZHOTC-CZYFIKLVSA-N
XLogP5.35
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.03
LogP ≤ 55.35
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)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-2-hydroxyphenyl)-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

(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6655878
8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5060695
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-6-(2-hydroxy-3-methylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6656896
(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-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 6659066
2-tert-butyl-8-(3-chlorophenyl)-6-(3-fluoro-2-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3396526
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6655883
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
8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-3-methylphenyl)-6a-methyl-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3563216
2-tert-butyl-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3264912
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
2-[3,5-bis(trifluoromethyl)phenyl]-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4676702
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

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-2-hydroxyphenyl)-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)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6655874) is (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-2-hydroxyphenyl)-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)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-2-hydroxyphenyl)-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)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CC(C)(C)N1C(=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]3c2cccc(F)c2O)C1=O.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is LJQQTNSPQZHOTC-CZYFIKLVSA-N. The full InChI is InChI=1S/C31H29ClF2N2O5/c1-30(2,3)36-26(38)16-10-9-15-18(23(16)28(36)40)13-19-27(39)35(14-8-11-21(33)20(32)12-14)29(41)31(19,4)24(15)17-6-5-7-22(34)25(17)37/h5-9,11-12,16,18-19,23-24,37H,10,13H2,1-4H3/t16-,18+,19-,23-,24+,31+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-2-hydroxyphenyl)-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)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-2-hydroxyphenyl)-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 583.03 g/mol, XLogP of 5.35, 2 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)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-2-hydroxyphenyl)-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 6655874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).