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

C37H29ClFN3O5 — CID 6650842

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxynaphthalen-1-yl)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(Nc4ccc(F)cc4)C(=O)[C@@]2(c2ccc(Cl)cc2)[C@H]3c2c(O)ccc3ccccc23)C1=O
InChIInChI=1S/C37H29ClFN3O5/c1-41-33(44)26-16-15-25-27(30(26)35(41)46)18-28-34(45)42(40-23-13-11-22(39)12-14-23)36(47)37(28,20-7-9-21(38)10-8-20)32(25)31-24-5-3-2-4-19(24)6-17-29(31)43/h2-15,17,26-28,30,32,40,43H,16,18H2,1H3/t26-,27+,28-,30-,32+,37+/m0/s1
InChIKeyFEGIXMUKTHVWNF-GGRLGWJVSA-N
MW650.11 g/mol
LogP5.95
Rot. Bonds4

About (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxynaphthalen-1-yl)-2-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)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxynaphthalen-1-yl)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6650842) has the molecular formula C37H29ClFN3O5 and a molecular weight of 650.11 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxynaphthalen-1-yl)-2-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)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxynaphthalen-1-yl)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6650842
Molecular FormulaC37H29ClFN3O5
Molecular Weight650.11 g/mol
Exact Mass649.18
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxynaphthalen-1-yl)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(Nc4ccc(F)cc4)C(=O)[C@@]2(c2ccc(Cl)cc2)[C@H]3c2c(O)ccc3ccccc23)C1=O
InChIInChI=1S/C37H29ClFN3O5/c1-41-33(44)26-16-15-25-27(30(26)35(41)46)18-28-34(45)42(40-23-13-11-22(39)12-14-23)36(47)37(28,20-7-9-21(38)10-8-20)32(25)31-24-5-3-2-4-19(24)6-17-29(31)43/h2-15,17,26-28,30,32,40,43H,16,18H2,1H3/t26-,27+,28-,30-,32+,37+/m0/s1
InChIKeyFEGIXMUKTHVWNF-GGRLGWJVSA-N
XLogP5.95
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.11
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxynaphthalen-1-yl)-2-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

6-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6650874
6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-3-methylphenyl)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5219666
6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3248266
6a-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluoroanilino)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4144617
6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(1-hydroxynaphthalen-2-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4986645
(3aR,7R,7aS)-7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxynaphthalen-1-yl)-4,7-dihydro-3aH-isoindole-1,3-dione
CID 6637219
7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxynaphthalen-1-yl)-4,7-dihydro-3aH-isoindole-1,3-dione
CID 4672973
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-ethyl-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6649171
6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4149381
2-benzyl-6-(2-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4193998
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(1-hydroxynaphthalen-2-yl)-2-[2-(4-hydroxyphenyl)ethyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6650935
6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-hydroxy-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4534301

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxynaphthalen-1-yl)-2-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)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxynaphthalen-1-yl)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6650842) is (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxynaphthalen-1-yl)-2-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)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxynaphthalen-1-yl)-2-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)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxynaphthalen-1-yl)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(Nc4ccc(F)cc4)C(=O)[C@@]2(c2ccc(Cl)cc2)[C@H]3c2c(O)ccc3ccccc23)C1=O.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxynaphthalen-1-yl)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is FEGIXMUKTHVWNF-GGRLGWJVSA-N. The full InChI is InChI=1S/C37H29ClFN3O5/c1-41-33(44)26-16-15-25-27(30(26)35(41)46)18-28-34(45)42(40-23-13-11-22(39)12-14-23)36(47)37(28,20-7-9-21(38)10-8-20)32(25)31-24-5-3-2-4-19(24)6-17-29(31)43/h2-15,17,26-28,30,32,40,43H,16,18H2,1H3/t26-,27+,28-,30-,32+,37+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxynaphthalen-1-yl)-2-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)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxynaphthalen-1-yl)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 650.11 g/mol, XLogP of 5.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxynaphthalen-1-yl)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6650842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).