1-benzyl-4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

C27H27N3O5 — CID 45159457

IUPAC1-benzyl-4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
SMILESO=C1CCCc2occ(C(=O)N3CC(=O)N(Cc4ccccc4)CC(OCc4ccccn4)C3)c21
InChIInChI=1S/C27H27N3O5/c31-23-10-6-11-24-26(23)22(18-35-24)27(33)30-15-21(34-17-20-9-4-5-12-28-20)14-29(25(32)16-30)13-19-7-2-1-3-8-19/h1-5,7-9,12,18,21H,6,10-11,13-17H2
InChIKeyKWNODFHRNDGWKY-UHFFFAOYSA-N
MW473.53 g/mol
LogP3.26
Rot. Bonds6

About 1-benzyl-4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

1-benzyl-4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 45159457) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is 1-benzyl-4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-benzyl-4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
PubChem CID45159457
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name1-benzyl-4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
SMILESO=C1CCCc2occ(C(=O)N3CC(=O)N(Cc4ccccc4)CC(OCc4ccccn4)C3)c21
InChIInChI=1S/C27H27N3O5/c31-23-10-6-11-24-26(23)22(18-35-24)27(33)30-15-21(34-17-20-9-4-5-12-28-20)14-29(25(32)16-30)13-19-7-2-1-3-8-19/h1-5,7-9,12,18,21H,6,10-11,13-17H2
InChIKeyKWNODFHRNDGWKY-UHFFFAOYSA-N
XLogP3.26
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of 1-benzyl-4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one (CID 45159457) is 1-benzyl-4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for 1-benzyl-4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for 1-benzyl-4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one is O=C1CCCc2occ(C(=O)N3CC(=O)N(Cc4ccccc4)CC(OCc4ccccn4)C3)c21.
What is the InChIKey of 1-benzyl-4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is KWNODFHRNDGWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5/c31-23-10-6-11-24-26(23)22(18-35-24)27(33)30-15-21(34-17-20-9-4-5-12-28-20)14-29(25(32)16-30)13-19-7-2-1-3-8-19/h1-5,7-9,12,18,21H,6,10-11,13-17H2.
What are the key properties of 1-benzyl-4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one?
1-benzyl-4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 473.53 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 45159457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).