dimethyl 1,3-dioxo-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrobenzo[f]isoindole-6,7-dicarboxylate

C22H23NO6 — CID 12814576

IUPACdimethyl 1,3-dioxo-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrobenzo[f]isoindole-6,7-dicarboxylate
SMILESCOC(=O)C1CC2=C(CC1C(=O)OC)CC1C(=O)N(c3ccccc3)C(=O)C1C2
InChIInChI=1S/C22H23NO6/c1-28-21(26)17-10-12-8-15-16(9-13(12)11-18(17)22(27)29-2)20(25)23(19(15)24)14-6-4-3-5-7-14/h3-7,15-18H,8-11H2,1-2H3
InChIKeyFEBLBFRZWNFGBS-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.25
Rot. Bonds3

About dimethyl 1,3-dioxo-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrobenzo[f]isoindole-6,7-dicarboxylate

dimethyl 1,3-dioxo-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrobenzo[f]isoindole-6,7-dicarboxylate (PubChem CID 12814576) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is dimethyl 1,3-dioxo-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrobenzo[f]isoindole-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,3-dioxo-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrobenzo[f]isoindole-6,7-dicarboxylate
PubChem CID12814576
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Namedimethyl 1,3-dioxo-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrobenzo[f]isoindole-6,7-dicarboxylate
SMILESCOC(=O)C1CC2=C(CC1C(=O)OC)CC1C(=O)N(c3ccccc3)C(=O)C1C2
InChIInChI=1S/C22H23NO6/c1-28-21(26)17-10-12-8-15-16(9-13(12)11-18(17)22(27)29-2)20(25)23(19(15)24)14-6-4-3-5-7-14/h3-7,15-18H,8-11H2,1-2H3
InChIKeyFEBLBFRZWNFGBS-UHFFFAOYSA-N
XLogP2.25
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-5-propan-2-ylidene-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrole-1,3-dione
CID 620418
5-acetyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 13220904
methyl 2,4-dioxo-3-phenyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 78211403
methyl (3aS,4R,10cR)-1,3-dioxo-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-4-carboxylate
CID 15632888
2-phenyl-3a,4,11,11a-tetrahydronaphtho[2,3-f]isoindole-1,3-dione
CID 10980346
7-phenyl-2,3,5,5a,8a,9-hexahydro-[1,4]dioxino[2,3-f]isoindole-6,8-dione
CID 102204081
methyl 2-[(3aS,5S,7aR)-1,3-dioxo-2-phenyl-3a,4,5,7a-tetrahydroisoindol-5-yl]acetate
CID 102472593
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
(6aR,9aS)-8-phenyl-6,6a,9a,10-tetrahydroisoindolo[5,6-g]quinoxaline-7,9-dione
CID 10544319
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
dimethyl (5S,6S)-2-benzyl-4,5,6,7-tetrahydroisoindole-5,6-dicarboxylate
CID 11782382
methyl (2S,3S)-3-phenyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 101261612

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,3-dioxo-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrobenzo[f]isoindole-6,7-dicarboxylate?
The IUPAC name of dimethyl 1,3-dioxo-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrobenzo[f]isoindole-6,7-dicarboxylate (CID 12814576) is dimethyl 1,3-dioxo-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrobenzo[f]isoindole-6,7-dicarboxylate.
What is the SMILES notation for dimethyl 1,3-dioxo-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrobenzo[f]isoindole-6,7-dicarboxylate?
The canonical SMILES for dimethyl 1,3-dioxo-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrobenzo[f]isoindole-6,7-dicarboxylate is COC(=O)C1CC2=C(CC1C(=O)OC)CC1C(=O)N(c3ccccc3)C(=O)C1C2.
What is the InChIKey of dimethyl 1,3-dioxo-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrobenzo[f]isoindole-6,7-dicarboxylate?
The InChIKey is FEBLBFRZWNFGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-28-21(26)17-10-12-8-15-16(9-13(12)11-18(17)22(27)29-2)20(25)23(19(15)24)14-6-4-3-5-7-14/h3-7,15-18H,8-11H2,1-2H3.
What are the key properties of dimethyl 1,3-dioxo-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrobenzo[f]isoindole-6,7-dicarboxylate?
dimethyl 1,3-dioxo-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrobenzo[f]isoindole-6,7-dicarboxylate has a molecular weight of 397.43 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,3-dioxo-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrobenzo[f]isoindole-6,7-dicarboxylate is sourced from PubChem (CID 12814576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).