3-(6-hydroxy-1,4-oxazepane-4-carbonyl)-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one

C15H19NO5 — CID 70718783

IUPAC3-(6-hydroxy-1,4-oxazepane-4-carbonyl)-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1oc2c(c1C(=O)N1CCOCC(O)C1)C(=O)CCC2
InChIInChI=1S/C15H19NO5/c1-9-13(14-11(18)3-2-4-12(14)21-9)15(19)16-5-6-20-8-10(17)7-16/h10,17H,2-8H2,1H3
InChIKeySPHDLVOEPIAHGY-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.94
Rot. Bonds1

About 3-(6-hydroxy-1,4-oxazepane-4-carbonyl)-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one

3-(6-hydroxy-1,4-oxazepane-4-carbonyl)-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 70718783) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-(6-hydroxy-1,4-oxazepane-4-carbonyl)-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name3-(6-hydroxy-1,4-oxazepane-4-carbonyl)-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID70718783
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name3-(6-hydroxy-1,4-oxazepane-4-carbonyl)-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1oc2c(c1C(=O)N1CCOCC(O)C1)C(=O)CCC2
InChIInChI=1S/C15H19NO5/c1-9-13(14-11(18)3-2-4-12(14)21-9)15(19)16-5-6-20-8-10(17)7-16/h10,17H,2-8H2,1H3
InChIKeySPHDLVOEPIAHGY-UHFFFAOYSA-N
XLogP0.94
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxy-1,4-oxazepane-4-carbonyl)-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 3-(6-hydroxy-1,4-oxazepane-4-carbonyl)-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one (CID 70718783) is 3-(6-hydroxy-1,4-oxazepane-4-carbonyl)-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 3-(6-hydroxy-1,4-oxazepane-4-carbonyl)-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 3-(6-hydroxy-1,4-oxazepane-4-carbonyl)-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one is Cc1oc2c(c1C(=O)N1CCOCC(O)C1)C(=O)CCC2.
What is the InChIKey of 3-(6-hydroxy-1,4-oxazepane-4-carbonyl)-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is SPHDLVOEPIAHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-9-13(14-11(18)3-2-4-12(14)21-9)15(19)16-5-6-20-8-10(17)7-16/h10,17H,2-8H2,1H3.
What are the key properties of 3-(6-hydroxy-1,4-oxazepane-4-carbonyl)-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
3-(6-hydroxy-1,4-oxazepane-4-carbonyl)-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 293.32 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxy-1,4-oxazepane-4-carbonyl)-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 70718783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).