ethyl 8-(1-hydroxyethyl)-6,11-dioxo-5,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6a-carboxylate

C17H20N2O5 — CID 12848026

IUPACethyl 8-(1-hydroxyethyl)-6,11-dioxo-5,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6a-carboxylate
SMILESCCOC(=O)C12CC(C(C)O)CN1C(=O)c1ccccc1NC2=O
InChIInChI=1S/C17H20N2O5/c1-3-24-16(23)17-8-11(10(2)20)9-19(17)14(21)12-6-4-5-7-13(12)18-15(17)22/h4-7,10-11,20H,3,8-9H2,1-2H3,(H,18,22)
InChIKeyIPNIBUXSZLWXJF-UHFFFAOYSA-N
MW332.36 g/mol
LogP0.78
Rot. Bonds3

About ethyl 8-(1-hydroxyethyl)-6,11-dioxo-5,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6a-carboxylate

ethyl 8-(1-hydroxyethyl)-6,11-dioxo-5,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6a-carboxylate (PubChem CID 12848026) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is ethyl 8-(1-hydroxyethyl)-6,11-dioxo-5,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6a-carboxylate.

Molecular Properties

Compound Nameethyl 8-(1-hydroxyethyl)-6,11-dioxo-5,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6a-carboxylate
PubChem CID12848026
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Nameethyl 8-(1-hydroxyethyl)-6,11-dioxo-5,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6a-carboxylate
SMILESCCOC(=O)C12CC(C(C)O)CN1C(=O)c1ccccc1NC2=O
InChIInChI=1S/C17H20N2O5/c1-3-24-16(23)17-8-11(10(2)20)9-19(17)14(21)12-6-4-5-7-13(12)18-15(17)22/h4-7,10-11,20H,3,8-9H2,1-2H3,(H,18,22)
InChIKeyIPNIBUXSZLWXJF-UHFFFAOYSA-N
XLogP0.78
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-(1-hydroxyethyl)-6,11-dioxo-5,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6a-carboxylate?
The IUPAC name of ethyl 8-(1-hydroxyethyl)-6,11-dioxo-5,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6a-carboxylate (CID 12848026) is ethyl 8-(1-hydroxyethyl)-6,11-dioxo-5,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6a-carboxylate.
What is the SMILES notation for ethyl 8-(1-hydroxyethyl)-6,11-dioxo-5,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6a-carboxylate?
The canonical SMILES for ethyl 8-(1-hydroxyethyl)-6,11-dioxo-5,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6a-carboxylate is CCOC(=O)C12CC(C(C)O)CN1C(=O)c1ccccc1NC2=O.
What is the InChIKey of ethyl 8-(1-hydroxyethyl)-6,11-dioxo-5,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6a-carboxylate?
The InChIKey is IPNIBUXSZLWXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-3-24-16(23)17-8-11(10(2)20)9-19(17)14(21)12-6-4-5-7-13(12)18-15(17)22/h4-7,10-11,20H,3,8-9H2,1-2H3,(H,18,22).
What are the key properties of ethyl 8-(1-hydroxyethyl)-6,11-dioxo-5,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6a-carboxylate?
ethyl 8-(1-hydroxyethyl)-6,11-dioxo-5,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6a-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(1-hydroxyethyl)-6,11-dioxo-5,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6a-carboxylate is sourced from PubChem (CID 12848026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).