ethyl (1R,2S,9aS)-4,9-dioxo-1,2-diphenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate

C23H23NO5 — CID 11234771

IUPACethyl (1R,2S,9aS)-4,9-dioxo-1,2-diphenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate
SMILESCCOC(=O)[C@]12C(=O)CCN1CC(=O)O[C@H](c1ccccc1)[C@@H]2c1ccccc1
InChIInChI=1S/C23H23NO5/c1-2-28-22(27)23-18(25)13-14-24(23)15-19(26)29-21(17-11-7-4-8-12-17)20(23)16-9-5-3-6-10-16/h3-12,20-21H,2,13-15H2,1H3/t20-,21+,23+/m0/s1
InChIKeyCPMUXOKBBBIDGU-QZNHQXDQSA-N
MW393.44 g/mol
LogP2.64
Rot. Bonds4

About ethyl (1R,2S,9aS)-4,9-dioxo-1,2-diphenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate

ethyl (1R,2S,9aS)-4,9-dioxo-1,2-diphenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate (PubChem CID 11234771) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is ethyl (1R,2S,9aS)-4,9-dioxo-1,2-diphenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,9aS)-4,9-dioxo-1,2-diphenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate
PubChem CID11234771
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Nameethyl (1R,2S,9aS)-4,9-dioxo-1,2-diphenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate
SMILESCCOC(=O)[C@]12C(=O)CCN1CC(=O)O[C@H](c1ccccc1)[C@@H]2c1ccccc1
InChIInChI=1S/C23H23NO5/c1-2-28-22(27)23-18(25)13-14-24(23)15-19(26)29-21(17-11-7-4-8-12-17)20(23)16-9-5-3-6-10-16/h3-12,20-21H,2,13-15H2,1H3/t20-,21+,23+/m0/s1
InChIKeyCPMUXOKBBBIDGU-QZNHQXDQSA-N
XLogP2.64
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (1R,2S,9aS)-4,9-dioxo-1,2-diphenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,9aS)-4,9-dioxo-1,2-diphenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate?
The IUPAC name of ethyl (1R,2S,9aS)-4,9-dioxo-1,2-diphenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate (CID 11234771) is ethyl (1R,2S,9aS)-4,9-dioxo-1,2-diphenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate.
What is the SMILES notation for ethyl (1R,2S,9aS)-4,9-dioxo-1,2-diphenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate?
The canonical SMILES for ethyl (1R,2S,9aS)-4,9-dioxo-1,2-diphenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate is CCOC(=O)[C@]12C(=O)CCN1CC(=O)O[C@H](c1ccccc1)[C@@H]2c1ccccc1.
What is the InChIKey of ethyl (1R,2S,9aS)-4,9-dioxo-1,2-diphenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate?
The InChIKey is CPMUXOKBBBIDGU-QZNHQXDQSA-N. The full InChI is InChI=1S/C23H23NO5/c1-2-28-22(27)23-18(25)13-14-24(23)15-19(26)29-21(17-11-7-4-8-12-17)20(23)16-9-5-3-6-10-16/h3-12,20-21H,2,13-15H2,1H3/t20-,21+,23+/m0/s1.
What are the key properties of ethyl (1R,2S,9aS)-4,9-dioxo-1,2-diphenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate?
ethyl (1R,2S,9aS)-4,9-dioxo-1,2-diphenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,9aS)-4,9-dioxo-1,2-diphenyl-2,5,7,8-tetrahydro-1H-pyrrolo[1,2-d][1,4]oxazepine-9a-carboxylate is sourced from PubChem (CID 11234771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).