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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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).