ethyl (2R,5E)-5-[furan-3-yl(hydroxy)methylidene]-4-oxo-2,3-dihydro-1H-1-benzazepine-2-carboxylate

C18H17NO5 — CID 132552527

IUPACethyl (2R,5E)-5-[furan-3-yl(hydroxy)methylidene]-4-oxo-2,3-dihydro-1H-1-benzazepine-2-carboxylate
SMILESCCOC(=O)[C@H]1CC(=O)/C(=C(/O)c2ccoc2)c2ccccc2N1
InChIInChI=1S/C18H17NO5/c1-2-24-18(22)14-9-15(20)16(17(21)11-7-8-23-10-11)12-5-3-4-6-13(12)19-14/h3-8,10,14,19,21H,2,9H2,1H3/b17-16+/t14-/m1/s1
InChIKeyUDSHFCCNYWETCN-UVTIVQHFSA-N
MW327.34 g/mol
LogP3.02
Rot. Bonds3

About ethyl (2R,5E)-5-[furan-3-yl(hydroxy)methylidene]-4-oxo-2,3-dihydro-1H-1-benzazepine-2-carboxylate

ethyl (2R,5E)-5-[furan-3-yl(hydroxy)methylidene]-4-oxo-2,3-dihydro-1H-1-benzazepine-2-carboxylate (PubChem CID 132552527) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is ethyl (2R,5E)-5-[furan-3-yl(hydroxy)methylidene]-4-oxo-2,3-dihydro-1H-1-benzazepine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,5E)-5-[furan-3-yl(hydroxy)methylidene]-4-oxo-2,3-dihydro-1H-1-benzazepine-2-carboxylate
PubChem CID132552527
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Nameethyl (2R,5E)-5-[furan-3-yl(hydroxy)methylidene]-4-oxo-2,3-dihydro-1H-1-benzazepine-2-carboxylate
SMILESCCOC(=O)[C@H]1CC(=O)/C(=C(/O)c2ccoc2)c2ccccc2N1
InChIInChI=1S/C18H17NO5/c1-2-24-18(22)14-9-15(20)16(17(21)11-7-8-23-10-11)12-5-3-4-6-13(12)19-14/h3-8,10,14,19,21H,2,9H2,1H3/b17-16+/t14-/m1/s1
InChIKeyUDSHFCCNYWETCN-UVTIVQHFSA-N
XLogP3.02
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,5E)-5-[furan-3-yl(hydroxy)methylidene]-4-oxo-2,3-dihydro-1H-1-benzazepine-2-carboxylate?
The IUPAC name of ethyl (2R,5E)-5-[furan-3-yl(hydroxy)methylidene]-4-oxo-2,3-dihydro-1H-1-benzazepine-2-carboxylate (CID 132552527) is ethyl (2R,5E)-5-[furan-3-yl(hydroxy)methylidene]-4-oxo-2,3-dihydro-1H-1-benzazepine-2-carboxylate.
What is the SMILES notation for ethyl (2R,5E)-5-[furan-3-yl(hydroxy)methylidene]-4-oxo-2,3-dihydro-1H-1-benzazepine-2-carboxylate?
The canonical SMILES for ethyl (2R,5E)-5-[furan-3-yl(hydroxy)methylidene]-4-oxo-2,3-dihydro-1H-1-benzazepine-2-carboxylate is CCOC(=O)[C@H]1CC(=O)/C(=C(/O)c2ccoc2)c2ccccc2N1.
What is the InChIKey of ethyl (2R,5E)-5-[furan-3-yl(hydroxy)methylidene]-4-oxo-2,3-dihydro-1H-1-benzazepine-2-carboxylate?
The InChIKey is UDSHFCCNYWETCN-UVTIVQHFSA-N. The full InChI is InChI=1S/C18H17NO5/c1-2-24-18(22)14-9-15(20)16(17(21)11-7-8-23-10-11)12-5-3-4-6-13(12)19-14/h3-8,10,14,19,21H,2,9H2,1H3/b17-16+/t14-/m1/s1.
What are the key properties of ethyl (2R,5E)-5-[furan-3-yl(hydroxy)methylidene]-4-oxo-2,3-dihydro-1H-1-benzazepine-2-carboxylate?
ethyl (2R,5E)-5-[furan-3-yl(hydroxy)methylidene]-4-oxo-2,3-dihydro-1H-1-benzazepine-2-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,5E)-5-[furan-3-yl(hydroxy)methylidene]-4-oxo-2,3-dihydro-1H-1-benzazepine-2-carboxylate is sourced from PubChem (CID 132552527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).