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

C29H31FN2O7 — CID 56656590

IUPACdimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-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(OC)cc1
InChIInChI=1S/C29H31FN2O7/c1-28(26(35)38-4)20-18(22(31-28)14-6-10-16(30)11-7-14)24(33)19-21(25(20)34)29(2,27(36)39-5)32-23(19)15-8-12-17(37-3)13-9-15/h6-13,18-23,31-32H,1-5H3/t18-,19-,20-,21-,22-,23-,28-,29-/m0/s1
InChIKeyVPDGHARZILBEFI-BLGYDSITSA-N
MW538.57 g/mol
LogP2.30
Rot. Bonds5

About dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-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-fluorophenyl)-5-(4-methoxyphenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate (PubChem CID 56656590) has the molecular formula C29H31FN2O7 and a molecular weight of 538.57 g/mol. Its IUPAC name is dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-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-fluorophenyl)-5-(4-methoxyphenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate
PubChem CID56656590
Molecular FormulaC29H31FN2O7
Molecular Weight538.57 g/mol
Exact Mass538.21
IUPAC Namedimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-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(OC)cc1
InChIInChI=1S/C29H31FN2O7/c1-28(26(35)38-4)20-18(22(31-28)14-6-10-16(30)11-7-14)24(33)19-21(25(20)34)29(2,27(36)39-5)32-23(19)15-8-12-17(37-3)13-9-15/h6-13,18-23,31-32H,1-5H3/t18-,19-,20-,21-,22-,23-,28-,29-/m0/s1
InChIKeyVPDGHARZILBEFI-BLGYDSITSA-N
XLogP2.30
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.57
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-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-fluorophenyl)-5-(4-methoxyphenyl)-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-fluorophenyl)-5-(4-methoxyphenyl)-1,7-dimethyl-4,8-dioxo-2,3,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate (CID 56656590) is dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-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-fluorophenyl)-5-(4-methoxyphenyl)-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-fluorophenyl)-5-(4-methoxyphenyl)-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(OC)cc1.
What is the InChIKey of dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-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 VPDGHARZILBEFI-BLGYDSITSA-N. The full InChI is InChI=1S/C29H31FN2O7/c1-28(26(35)38-4)20-18(22(31-28)14-6-10-16(30)11-7-14)24(33)19-21(25(20)34)29(2,27(36)39-5)32-23(19)15-8-12-17(37-3)13-9-15/h6-13,18-23,31-32H,1-5H3/t18-,19-,20-,21-,22-,23-,28-,29-/m0/s1.
What are the key properties of dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-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-fluorophenyl)-5-(4-methoxyphenyl)-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 538.57 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-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 56656590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).