dimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1-(4-bromophenyl)-5-(3-fluorophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate

C33H30BrFN2O6 — CID 56656577

IUPACdimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1-(4-bromophenyl)-5-(3-fluorophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate
SMILESCOC(=O)[C@]1(C)N[C@H](c2cccc(F)c2)[C@@H]2C(=O)[C@@H]3[C@H](C(=O)[C@@H]21)[C@H](c1ccc(Br)cc1)N[C@@]3(C(=O)OC)c1ccccc1
InChIInChI=1S/C33H30BrFN2O6/c1-32(30(40)42-2)24-22(27(36-32)18-8-7-11-21(35)16-18)29(39)25-23(28(24)38)26(17-12-14-20(34)15-13-17)37-33(25,31(41)43-3)19-9-5-4-6-10-19/h4-16,22-27,36-37H,1-3H3/t22-,23+,24-,25+,26+,27-,32-,33+/m1/s1
InChIKeyLGSZTCVCESRFKH-UNYZDUBLSA-N
MW649.51 g/mol
LogP4.19
Rot. Bonds5

About dimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1-(4-bromophenyl)-5-(3-fluorophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate

dimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1-(4-bromophenyl)-5-(3-fluorophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate (PubChem CID 56656577) has the molecular formula C33H30BrFN2O6 and a molecular weight of 649.51 g/mol. Its IUPAC name is dimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1-(4-bromophenyl)-5-(3-fluorophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1-(4-bromophenyl)-5-(3-fluorophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate
PubChem CID56656577
Molecular FormulaC33H30BrFN2O6
Molecular Weight649.51 g/mol
Exact Mass648.13
IUPAC Namedimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1-(4-bromophenyl)-5-(3-fluorophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate
SMILESCOC(=O)[C@]1(C)N[C@H](c2cccc(F)c2)[C@@H]2C(=O)[C@@H]3[C@H](C(=O)[C@@H]21)[C@H](c1ccc(Br)cc1)N[C@@]3(C(=O)OC)c1ccccc1
InChIInChI=1S/C33H30BrFN2O6/c1-32(30(40)42-2)24-22(27(36-32)18-8-7-11-21(35)16-18)29(39)25-23(28(24)38)26(17-12-14-20(34)15-13-17)37-33(25,31(41)43-3)19-9-5-4-6-10-19/h4-16,22-27,36-37H,1-3H3/t22-,23+,24-,25+,26+,27-,32-,33+/m1/s1
InChIKeyLGSZTCVCESRFKH-UNYZDUBLSA-N
XLogP4.19
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.51
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze dimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1-(4-bromophenyl)-5-(3-fluorophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1-(4-bromophenyl)-5-(3-fluorophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate?
The IUPAC name of dimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1-(4-bromophenyl)-5-(3-fluorophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate (CID 56656577) is dimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1-(4-bromophenyl)-5-(3-fluorophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate.
What is the SMILES notation for dimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1-(4-bromophenyl)-5-(3-fluorophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate?
The canonical SMILES for dimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1-(4-bromophenyl)-5-(3-fluorophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate is COC(=O)[C@]1(C)N[C@H](c2cccc(F)c2)[C@@H]2C(=O)[C@@H]3[C@H](C(=O)[C@@H]21)[C@H](c1ccc(Br)cc1)N[C@@]3(C(=O)OC)c1ccccc1.
What is the InChIKey of dimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1-(4-bromophenyl)-5-(3-fluorophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate?
The InChIKey is LGSZTCVCESRFKH-UNYZDUBLSA-N. The full InChI is InChI=1S/C33H30BrFN2O6/c1-32(30(40)42-2)24-22(27(36-32)18-8-7-11-21(35)16-18)29(39)25-23(28(24)38)26(17-12-14-20(34)15-13-17)37-33(25,31(41)43-3)19-9-5-4-6-10-19/h4-16,22-27,36-37H,1-3H3/t22-,23+,24-,25+,26+,27-,32-,33+/m1/s1.
What are the key properties of dimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1-(4-bromophenyl)-5-(3-fluorophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate?
dimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1-(4-bromophenyl)-5-(3-fluorophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate has a molecular weight of 649.51 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1-(4-bromophenyl)-5-(3-fluorophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate is sourced from PubChem (CID 56656577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).