5-hydroxy-2-(1,4-oxazepane-4-carbonyl)-1-benzofuran-4-carbaldehyde

C15H15NO5 — CID 155441694

IUPAC5-hydroxy-2-(1,4-oxazepane-4-carbonyl)-1-benzofuran-4-carbaldehyde
SMILESO=Cc1c(O)ccc2oc(C(=O)N3CCCOCC3)cc12
InChIInChI=1S/C15H15NO5/c17-9-11-10-8-14(21-13(10)3-2-12(11)18)15(19)16-4-1-6-20-7-5-16/h2-3,8-9,18H,1,4-7H2
InChIKeyYOPHLBQIVYEUNL-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.81
Rot. Bonds2

About 5-hydroxy-2-(1,4-oxazepane-4-carbonyl)-1-benzofuran-4-carbaldehyde

5-hydroxy-2-(1,4-oxazepane-4-carbonyl)-1-benzofuran-4-carbaldehyde (PubChem CID 155441694) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is 5-hydroxy-2-(1,4-oxazepane-4-carbonyl)-1-benzofuran-4-carbaldehyde.

Molecular Properties

Compound Name5-hydroxy-2-(1,4-oxazepane-4-carbonyl)-1-benzofuran-4-carbaldehyde
PubChem CID155441694
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name5-hydroxy-2-(1,4-oxazepane-4-carbonyl)-1-benzofuran-4-carbaldehyde
SMILESO=Cc1c(O)ccc2oc(C(=O)N3CCCOCC3)cc12
InChIInChI=1S/C15H15NO5/c17-9-11-10-8-14(21-13(10)3-2-12(11)18)15(19)16-4-1-6-20-7-5-16/h2-3,8-9,18H,1,4-7H2
InChIKeyYOPHLBQIVYEUNL-UHFFFAOYSA-N
XLogP1.81
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2,5-dihydroxyphenyl)-(1,4-oxazepan-4-yl)methanone
CID 107722952
2-hydroxy-6-[4-(morpholine-4-carbonyl)phenyl]naphthalene-1-carbaldehyde
CID 59599773
(5-bromofuran-2-yl)-(1,4-oxazepan-4-yl)methanone
CID 62060856
(5-fluoro-1-benzofuran-2-yl)-morpholin-4-ylmethanone
CID 129197806
[5-(morpholine-4-carbonyl)furan-2-yl]-morpholin-4-ylmethanone
CID 165349427
azetidin-1-yl-(4-fluoro-5-propan-2-yl-1-benzofuran-2-yl)methanone
CID 176932104
(3-hydroxy-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone
CID 80707017
(4-fluorophenyl)-(1,4-oxazepan-4-yl)methanone
CID 62060048
2-(thiomorpholine-4-carbonyl)chromen-4-one
CID 22107022
(5-hydroxy-6,7-dimethyl-1-benzofuran-2-yl)-morpholin-4-ylmethanone
CID 10286112
(3-amino-4-methylphenyl)-(1,4-oxazepan-4-yl)methanone
CID 55151996
[4-(chloromethyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62986957

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(1,4-oxazepane-4-carbonyl)-1-benzofuran-4-carbaldehyde?
The IUPAC name of 5-hydroxy-2-(1,4-oxazepane-4-carbonyl)-1-benzofuran-4-carbaldehyde (CID 155441694) is 5-hydroxy-2-(1,4-oxazepane-4-carbonyl)-1-benzofuran-4-carbaldehyde.
What is the SMILES notation for 5-hydroxy-2-(1,4-oxazepane-4-carbonyl)-1-benzofuran-4-carbaldehyde?
The canonical SMILES for 5-hydroxy-2-(1,4-oxazepane-4-carbonyl)-1-benzofuran-4-carbaldehyde is O=Cc1c(O)ccc2oc(C(=O)N3CCCOCC3)cc12.
What is the InChIKey of 5-hydroxy-2-(1,4-oxazepane-4-carbonyl)-1-benzofuran-4-carbaldehyde?
The InChIKey is YOPHLBQIVYEUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c17-9-11-10-8-14(21-13(10)3-2-12(11)18)15(19)16-4-1-6-20-7-5-16/h2-3,8-9,18H,1,4-7H2.
What are the key properties of 5-hydroxy-2-(1,4-oxazepane-4-carbonyl)-1-benzofuran-4-carbaldehyde?
5-hydroxy-2-(1,4-oxazepane-4-carbonyl)-1-benzofuran-4-carbaldehyde has a molecular weight of 289.29 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(1,4-oxazepane-4-carbonyl)-1-benzofuran-4-carbaldehyde is sourced from PubChem (CID 155441694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).