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

C28H28BrFN2O6 — CID 56656592

IUPACdimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3-(4-bromophenyl)-5-(4-fluorophenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate
SMILESCOC(=O)[C@@]1(C)N[C@@H](c2ccc(F)cc2)[C@H]2C(=O)[C@H]3[C@@H](C(=O)[C@H]21)[C@@](C)(C(=O)OC)N[C@H]3c1ccc(Br)cc1
InChIInChI=1S/C28H28BrFN2O6/c1-27(25(35)37-3)19-17(21(31-27)13-5-9-15(29)10-6-13)23(33)18-20(24(19)34)28(2,26(36)38-4)32-22(18)14-7-11-16(30)12-8-14/h5-12,17-22,31-32H,1-4H3/t17-,18-,19-,20-,21-,22-,27-,28-/m0/s1
InChIKeyKAIYQSCRMZEGBC-LMCCOIAISA-N
MW587.44 g/mol
LogP3.06
Rot. Bonds4

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

dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3-(4-bromophenyl)-5-(4-fluorophenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate (PubChem CID 56656592) has the molecular formula C28H28BrFN2O6 and a molecular weight of 587.44 g/mol. Its IUPAC name is dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3-(4-bromophenyl)-5-(4-fluorophenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3-(4-bromophenyl)-5-(4-fluorophenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate
PubChem CID56656592
Molecular FormulaC28H28BrFN2O6
Molecular Weight587.44 g/mol
Exact Mass586.11
IUPAC Namedimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3-(4-bromophenyl)-5-(4-fluorophenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate
SMILESCOC(=O)[C@@]1(C)N[C@@H](c2ccc(F)cc2)[C@H]2C(=O)[C@H]3[C@@H](C(=O)[C@H]21)[C@@](C)(C(=O)OC)N[C@H]3c1ccc(Br)cc1
InChIInChI=1S/C28H28BrFN2O6/c1-27(25(35)37-3)19-17(21(31-27)13-5-9-15(29)10-6-13)23(33)18-20(24(19)34)28(2,26(36)38-4)32-22(18)14-7-11-16(30)12-8-14/h5-12,17-22,31-32H,1-4H3/t17-,18-,19-,20-,21-,22-,27-,28-/m0/s1
InChIKeyKAIYQSCRMZEGBC-LMCCOIAISA-N
XLogP3.06
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3-(4-bromophenyl)-5-(4-fluorophenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate?
The IUPAC name of dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3-(4-bromophenyl)-5-(4-fluorophenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate (CID 56656592) is dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3-(4-bromophenyl)-5-(4-fluorophenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate.
What is the SMILES notation for dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3-(4-bromophenyl)-5-(4-fluorophenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate?
The canonical SMILES for dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3-(4-bromophenyl)-5-(4-fluorophenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate is COC(=O)[C@@]1(C)N[C@@H](c2ccc(F)cc2)[C@H]2C(=O)[C@H]3[C@@H](C(=O)[C@H]21)[C@@](C)(C(=O)OC)N[C@H]3c1ccc(Br)cc1.
What is the InChIKey of dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3-(4-bromophenyl)-5-(4-fluorophenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate?
The InChIKey is KAIYQSCRMZEGBC-LMCCOIAISA-N. The full InChI is InChI=1S/C28H28BrFN2O6/c1-27(25(35)37-3)19-17(21(31-27)13-5-9-15(29)10-6-13)23(33)18-20(24(19)34)28(2,26(36)38-4)32-22(18)14-7-11-16(30)12-8-14/h5-12,17-22,31-32H,1-4H3/t17-,18-,19-,20-,21-,22-,27-,28-/m0/s1.
What are the key properties of dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3-(4-bromophenyl)-5-(4-fluorophenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate?
dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3-(4-bromophenyl)-5-(4-fluorophenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate has a molecular weight of 587.44 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3-(4-bromophenyl)-5-(4-fluorophenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate is sourced from PubChem (CID 56656592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).