7-(azepan-1-ylmethyl)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one

C20H21NO4 — CID 4899614

IUPAC7-(azepan-1-ylmethyl)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one
SMILESO=C1C(=Cc2ccco2)Oc2c1ccc(O)c2CN1CCCCCC1
InChIInChI=1S/C20H21NO4/c22-17-8-7-15-19(23)18(12-14-6-5-11-24-14)25-20(15)16(17)13-21-9-3-1-2-4-10-21/h5-8,11-12,22H,1-4,9-10,13H2
InChIKeyRYTGJEDNSHDPJS-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.98
Rot. Bonds3

About 7-(azepan-1-ylmethyl)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one

7-(azepan-1-ylmethyl)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one (PubChem CID 4899614) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 7-(azepan-1-ylmethyl)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one.

Molecular Properties

Compound Name7-(azepan-1-ylmethyl)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one
PubChem CID4899614
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name7-(azepan-1-ylmethyl)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one
SMILESO=C1C(=Cc2ccco2)Oc2c1ccc(O)c2CN1CCCCCC1
InChIInChI=1S/C20H21NO4/c22-17-8-7-15-19(23)18(12-14-6-5-11-24-14)25-20(15)16(17)13-21-9-3-1-2-4-10-21/h5-8,11-12,22H,1-4,9-10,13H2
InChIKeyRYTGJEDNSHDPJS-UHFFFAOYSA-N
XLogP3.98
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(furan-2-ylmethylidene)-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 4890241
(2E)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-one
CID 2034533
2-(furan-2-ylmethylidene)-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 4859555
(2Z)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 2034534
7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4833690
6-hydroxy-2-[(4-nitrophenyl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 4897073
(2Z)-6-hydroxy-2-[(2-methyl-3H-inden-1-yl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 159758050
(2Z)-6-hydroxy-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 7095052
2-cinnamylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 4885784
(2E)-6-hydroxy-2-[(E)-3-phenylprop-2-enylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 2032046
methyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate
CID 7198000
2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
CID 7198119

Frequently Asked Questions

What is the IUPAC name of 7-(azepan-1-ylmethyl)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one?
The IUPAC name of 7-(azepan-1-ylmethyl)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one (CID 4899614) is 7-(azepan-1-ylmethyl)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one.
What is the SMILES notation for 7-(azepan-1-ylmethyl)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one?
The canonical SMILES for 7-(azepan-1-ylmethyl)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one is O=C1C(=Cc2ccco2)Oc2c1ccc(O)c2CN1CCCCCC1.
What is the InChIKey of 7-(azepan-1-ylmethyl)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one?
The InChIKey is RYTGJEDNSHDPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c22-17-8-7-15-19(23)18(12-14-6-5-11-24-14)25-20(15)16(17)13-21-9-3-1-2-4-10-21/h5-8,11-12,22H,1-4,9-10,13H2.
What are the key properties of 7-(azepan-1-ylmethyl)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one?
7-(azepan-1-ylmethyl)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one has a molecular weight of 339.39 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azepan-1-ylmethyl)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one is sourced from PubChem (CID 4899614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).