1-[(8-hydroxy-6-oxo-[1]benzofuro[3,2-c]chromen-7-yl)methyl]azepan-2-one

C22H19NO5 — CID 155564660

IUPAC1-[(8-hydroxy-6-oxo-[1]benzofuro[3,2-c]chromen-7-yl)methyl]azepan-2-one
SMILESO=C1CCCCCN1Cc1c(O)ccc2oc3c4ccccc4oc(=O)c3c12
InChIInChI=1S/C22H19NO5/c24-15-9-10-17-19(14(15)12-23-11-5-1-2-8-18(23)25)20-21(27-17)13-6-3-4-7-16(13)28-22(20)26/h3-4,6-7,9-10,24H,1-2,5,8,11-12H2
InChIKeyCRXWLDJVYBNPNY-UHFFFAOYSA-N
MW377.40 g/mol
LogP4.30
Rot. Bonds2

About 1-[(8-hydroxy-6-oxo-[1]benzofuro[3,2-c]chromen-7-yl)methyl]azepan-2-one

1-[(8-hydroxy-6-oxo-[1]benzofuro[3,2-c]chromen-7-yl)methyl]azepan-2-one (PubChem CID 155564660) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is 1-[(8-hydroxy-6-oxo-[1]benzofuro[3,2-c]chromen-7-yl)methyl]azepan-2-one.

Molecular Properties

Compound Name1-[(8-hydroxy-6-oxo-[1]benzofuro[3,2-c]chromen-7-yl)methyl]azepan-2-one
PubChem CID155564660
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Name1-[(8-hydroxy-6-oxo-[1]benzofuro[3,2-c]chromen-7-yl)methyl]azepan-2-one
SMILESO=C1CCCCCN1Cc1c(O)ccc2oc3c4ccccc4oc(=O)c3c12
InChIInChI=1S/C22H19NO5/c24-15-9-10-17-19(14(15)12-23-11-5-1-2-8-18(23)25)20-21(27-17)13-6-3-4-7-16(13)28-22(20)26/h3-4,6-7,9-10,24H,1-2,5,8,11-12H2
InChIKeyCRXWLDJVYBNPNY-UHFFFAOYSA-N
XLogP4.30
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(piperidin-1-ylmethyl)benzofuran-3-carboxamide
CID 122644519
Phenicaberan
CID 40122
2-Benzyl-4-[(dimethylamino)methyl]-1-benzofuran-5-ol
CID 657581
Ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate
CID 2129850
(2,5-Dimethoxy-phenyl)-(4-dimethylaminomethyl-5-hydroxy-benzofuran-3-yl)-methanone
CID 23724433
3-Benzofurancarboxylic acid, 4-((dimethylamino)methyl)-5-hydroxy-2-phenyl-, ethyl ester, hydrochloride (1:1)
CID 10452131
Ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate
CID 1113703
Ethyl 5-hydroxy-2-phenyl-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-carboxylate
CID 2129848
N-[2-[2-(3-hydroxyphenyl)-8,9-dihydro-7H-furo[3,2-f]chromen-1-yl]ethyl]acetamide
CID 76331947
5-methoxy-N,N-dimethyl-2-phenyl-1-benzofuran-3-carboxamide
CID 679872
{4-[(Diethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl}(phenyl)methanone
CID 759871
Ethyl 5-hydroxy-4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-methylnaphtho[1,2-b]furan-3-carboxylate
CID 1523396

Frequently Asked Questions

What is the IUPAC name of 1-[(8-hydroxy-6-oxo-[1]benzofuro[3,2-c]chromen-7-yl)methyl]azepan-2-one?
The IUPAC name of 1-[(8-hydroxy-6-oxo-[1]benzofuro[3,2-c]chromen-7-yl)methyl]azepan-2-one (CID 155564660) is 1-[(8-hydroxy-6-oxo-[1]benzofuro[3,2-c]chromen-7-yl)methyl]azepan-2-one.
What is the SMILES notation for 1-[(8-hydroxy-6-oxo-[1]benzofuro[3,2-c]chromen-7-yl)methyl]azepan-2-one?
The canonical SMILES for 1-[(8-hydroxy-6-oxo-[1]benzofuro[3,2-c]chromen-7-yl)methyl]azepan-2-one is O=C1CCCCCN1Cc1c(O)ccc2oc3c4ccccc4oc(=O)c3c12.
What is the InChIKey of 1-[(8-hydroxy-6-oxo-[1]benzofuro[3,2-c]chromen-7-yl)methyl]azepan-2-one?
The InChIKey is CRXWLDJVYBNPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5/c24-15-9-10-17-19(14(15)12-23-11-5-1-2-8-18(23)25)20-21(27-17)13-6-3-4-7-16(13)28-22(20)26/h3-4,6-7,9-10,24H,1-2,5,8,11-12H2.
What are the key properties of 1-[(8-hydroxy-6-oxo-[1]benzofuro[3,2-c]chromen-7-yl)methyl]azepan-2-one?
1-[(8-hydroxy-6-oxo-[1]benzofuro[3,2-c]chromen-7-yl)methyl]azepan-2-one has a molecular weight of 377.40 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8-hydroxy-6-oxo-[1]benzofuro[3,2-c]chromen-7-yl)methyl]azepan-2-one is sourced from PubChem (CID 155564660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).