6a,9a-dichloro-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C38H30Cl2F5N3O7 — CID 4145340

IUPAC6a,9a-dichloro-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1C2CC=C3C(CC4(Cl)C(=O)N(c5c(F)c(F)c(F)c(F)c5F)C(=O)C4(Cl)C3c3ccccc3OCCO)C2C(=O)N1c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C38H30Cl2F5N3O7/c39-37-17-23-20(9-10-22-25(23)34(51)47(33(22)50)19-7-5-18(6-8-19)46-11-14-54-15-12-46)26(21-3-1-2-4-24(21)55-16-13-49)38(37,40)36(53)48(35(37)52)32-30(44)28(42)27(41)29(43)31(32)45/h1-9,22-23,25-26,49H,10-17H2
InChIKeyWWVQJYWXIMEMCH-UHFFFAOYSA-N
MW806.57 g/mol
LogP5.36
Rot. Bonds7

About 6a,9a-dichloro-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4145340) has the molecular formula C38H30Cl2F5N3O7 and a molecular weight of 806.57 g/mol. Its IUPAC name is 6a,9a-dichloro-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name6a,9a-dichloro-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4145340
Molecular FormulaC38H30Cl2F5N3O7
Molecular Weight806.57 g/mol
Exact Mass805.14
IUPAC Name6a,9a-dichloro-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1C2CC=C3C(CC4(Cl)C(=O)N(c5c(F)c(F)c(F)c(F)c5F)C(=O)C4(Cl)C3c3ccccc3OCCO)C2C(=O)N1c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C38H30Cl2F5N3O7/c39-37-17-23-20(9-10-22-25(23)34(51)47(33(22)50)19-7-5-18(6-8-19)46-11-14-54-15-12-46)26(21-3-1-2-4-24(21)55-16-13-49)38(37,40)36(53)48(35(37)52)32-30(44)28(42)27(41)29(43)31(32)45/h1-9,22-23,25-26,49H,10-17H2
InChIKeyWWVQJYWXIMEMCH-UHFFFAOYSA-N
XLogP5.36
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.57
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6a,9a-dichloro-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-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

(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a,9a-dichloro-6-[2-(2-hydroxyethoxy)phenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647321
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a,9a-dichloro-6-[2-(2-hydroxyethoxy)phenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647335
(3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6a,9a-dichloro-6-[2-(2-hydroxyethoxy)phenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647316
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-cyclohexyl-6-[2-(2-hydroxyethoxy)phenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647318
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647297
6-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(2-hydroxyethoxy)phenyl]-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]hexanoic acid
CID 6647340
6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5063023
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647246
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643656
6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4287616
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-(4-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647206
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-(4-ethylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647200

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 6a,9a-dichloro-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4145340) is 6a,9a-dichloro-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-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-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 6a,9a-dichloro-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC=C3C(CC4(Cl)C(=O)N(c5c(F)c(F)c(F)c(F)c5F)C(=O)C4(Cl)C3c3ccccc3OCCO)C2C(=O)N1c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 6a,9a-dichloro-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is WWVQJYWXIMEMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30Cl2F5N3O7/c39-37-17-23-20(9-10-22-25(23)34(51)47(33(22)50)19-7-5-18(6-8-19)46-11-14-54-15-12-46)26(21-3-1-2-4-24(21)55-16-13-49)38(37,40)36(53)48(35(37)52)32-30(44)28(42)27(41)29(43)31(32)45/h1-9,22-23,25-26,49H,10-17H2.
What are the key properties of 6a,9a-dichloro-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6a,9a-dichloro-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 806.57 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6a,9a-dichloro-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4145340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).