8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-2-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C33H25ClFN3O7 — CID 5174007

IUPAC8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-2-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCC12C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C1CC1C(=CCC3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C31)C2c1cccc(O)c1
InChIInChI=1S/C33H25ClFN3O7/c1-33-24(30(41)37(32(33)43)18-8-11-26(35)25(34)14-18)15-23-21(28(33)16-4-2-7-20(39)12-16)9-10-22-27(23)31(42)36(29(22)40)17-5-3-6-19(13-17)38(44)45/h2-9,11-14,22-24,27-28,39H,10,15H2,1H3
InChIKeyXBTGDYWFTYWRTC-UHFFFAOYSA-N
MW630.03 g/mol
LogP5.53
Rot. Bonds4

About 8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-2-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-2-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5174007) has the molecular formula C33H25ClFN3O7 and a molecular weight of 630.03 g/mol. Its IUPAC name is 8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-2-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-2-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID5174007
Molecular FormulaC33H25ClFN3O7
Molecular Weight630.03 g/mol
Exact Mass629.14
IUPAC Name8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-2-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCC12C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C1CC1C(=CCC3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C31)C2c1cccc(O)c1
InChIInChI=1S/C33H25ClFN3O7/c1-33-24(30(41)37(32(33)43)18-8-11-26(35)25(34)14-18)15-23-21(28(33)16-4-2-7-20(39)12-16)9-10-22-27(23)31(42)36(29(22)40)17-5-3-6-19(13-17)38(44)45/h2-9,11-14,22-24,27-28,39H,10,15H2,1H3
InChIKeyXBTGDYWFTYWRTC-UHFFFAOYSA-N
XLogP5.53
TPSA138.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.03
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-(3-hydroxyphenyl)-6a-methyl-2-(3-nitrophenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4129068
2-(4-bromophenyl)-8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3306420
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a-methyl-2-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6656223
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6657474
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-2-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6658845
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
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
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6658504
8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a-methyl-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4655703
8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5010018
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(3-hydroxyphenyl)-2-(3-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652347
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6660214

Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-2-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-2-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5174007) is 8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-2-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-2-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-2-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CC12C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C1CC1C(=CCC3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C31)C2c1cccc(O)c1.
What is the InChIKey of 8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-2-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is XBTGDYWFTYWRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClFN3O7/c1-33-24(30(41)37(32(33)43)18-8-11-26(35)25(34)14-18)15-23-21(28(33)16-4-2-7-20(39)12-16)9-10-22-27(23)31(42)36(29(22)40)17-5-3-6-19(13-17)38(44)45/h2-9,11-14,22-24,27-28,39H,10,15H2,1H3.
What are the key properties of 8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-2-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-2-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 630.03 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-2-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5174007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).