6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C37H26Cl3FN2O5 — CID 3637171

IUPAC6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCc1ccc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(c6ccc(F)cc6)C(=O)C5(Cl)C4c4ccc(O)c5ccccc45)C3C2=O)cc1Cl
InChIInChI=1S/C37H26Cl3FN2O5/c1-18-6-9-21(16-28(18)38)42-32(45)26-13-12-25-27(30(26)33(42)46)17-36(39)34(47)43(20-10-7-19(41)8-11-20)35(48)37(36,40)31(25)24-14-15-29(44)23-5-3-2-4-22(23)24/h2-12,14-16,26-27,30-31,44H,13,17H2,1H3
InChIKeyXETGNGBGYXIABI-UHFFFAOYSA-N
MW703.98 g/mol
LogP7.41
Rot. Bonds3

About 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3637171) has the molecular formula C37H26Cl3FN2O5 and a molecular weight of 703.98 g/mol. Its IUPAC name is 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID3637171
Molecular FormulaC37H26Cl3FN2O5
Molecular Weight703.98 g/mol
Exact Mass702.09
IUPAC Name6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCc1ccc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(c6ccc(F)cc6)C(=O)C5(Cl)C4c4ccc(O)c5ccccc45)C3C2=O)cc1Cl
InChIInChI=1S/C37H26Cl3FN2O5/c1-18-6-9-21(16-28(18)38)42-32(45)26-13-12-25-27(30(26)33(42)46)17-36(39)34(47)43(20-10-7-19(41)8-11-20)35(48)37(36,40)31(25)24-14-15-29(44)23-5-3-2-4-22(23)24/h2-12,14-16,26-27,30-31,44H,13,17H2,1H3
InChIKeyXETGNGBGYXIABI-UHFFFAOYSA-N
XLogP7.41
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.98
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4610592
[3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 5059296
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647901
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644089
(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647894
6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxyphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5067317
3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 4607997
6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4080018
6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4071961
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 6647952
4-[6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 4536522
4-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 6645027

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3637171) is 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1ccc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(c6ccc(F)cc6)C(=O)C5(Cl)C4c4ccc(O)c5ccccc45)C3C2=O)cc1Cl.
What is the InChIKey of 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is XETGNGBGYXIABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26Cl3FN2O5/c1-18-6-9-21(16-28(18)38)42-32(45)26-13-12-25-27(30(26)33(42)46)17-36(39)34(47)43(20-10-7-19(41)8-11-20)35(48)37(36,40)31(25)24-14-15-29(44)23-5-3-2-4-22(23)24/h2-12,14-16,26-27,30-31,44H,13,17H2,1H3.
What are the key properties of 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 703.98 g/mol, XLogP of 7.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3637171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).