4-(5-amino-1-benzofuran-2-carbonyl)-1-methyl-1,4-diazepan-2-one

C15H17N3O3 — CID 102888084

IUPAC4-(5-amino-1-benzofuran-2-carbonyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)c2cc3cc(N)ccc3o2)CC1=O
InChIInChI=1S/C15H17N3O3/c1-17-5-2-6-18(9-14(17)19)15(20)13-8-10-7-11(16)3-4-12(10)21-13/h3-4,7-8H,2,5-6,9,16H2,1H3
InChIKeyUNWZTYQAWCAEOK-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.32
Rot. Bonds1

About 4-(5-amino-1-benzofuran-2-carbonyl)-1-methyl-1,4-diazepan-2-one

4-(5-amino-1-benzofuran-2-carbonyl)-1-methyl-1,4-diazepan-2-one (PubChem CID 102888084) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-(5-amino-1-benzofuran-2-carbonyl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(5-amino-1-benzofuran-2-carbonyl)-1-methyl-1,4-diazepan-2-one
PubChem CID102888084
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name4-(5-amino-1-benzofuran-2-carbonyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)c2cc3cc(N)ccc3o2)CC1=O
InChIInChI=1S/C15H17N3O3/c1-17-5-2-6-18(9-14(17)19)15(20)13-8-10-7-11(16)3-4-12(10)21-13/h3-4,7-8H,2,5-6,9,16H2,1H3
InChIKeyUNWZTYQAWCAEOK-UHFFFAOYSA-N
XLogP1.32
TPSA79.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-1-benzofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone
CID 65283899
(5-amino-1-benzofuran-2-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107403394
4-(4-aminopyridine-2-carbonyl)-1-methyl-1,4-diazepan-2-one
CID 102892425
(5-amino-1-benzofuran-2-yl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 114542490
azetidin-1-yl-(5-propan-2-yl-1-benzofuran-2-yl)methanone
CID 176932569
4-(2-amino-5-methylbenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102888140
(5-amino-1-benzofuran-2-yl)-(2-methylpyrrolidin-1-yl)methanone
CID 61101971
(5-amino-1-benzofuran-2-yl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102954915
4-(3-amino-4-fluorobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102888114
4-(2-amino-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102888142
4-(2-amino-6-methylpyridine-4-carbonyl)-1-methyl-1,4-diazepan-2-one
CID 102892502
1-cyclohexyl-4-(5-propan-2-yl-1-benzofuran-2-carbonyl)piperazin-2-one
CID 130281541

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-1-benzofuran-2-carbonyl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(5-amino-1-benzofuran-2-carbonyl)-1-methyl-1,4-diazepan-2-one (CID 102888084) is 4-(5-amino-1-benzofuran-2-carbonyl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(5-amino-1-benzofuran-2-carbonyl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(5-amino-1-benzofuran-2-carbonyl)-1-methyl-1,4-diazepan-2-one is CN1CCCN(C(=O)c2cc3cc(N)ccc3o2)CC1=O.
What is the InChIKey of 4-(5-amino-1-benzofuran-2-carbonyl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is UNWZTYQAWCAEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-17-5-2-6-18(9-14(17)19)15(20)13-8-10-7-11(16)3-4-12(10)21-13/h3-4,7-8H,2,5-6,9,16H2,1H3.
What are the key properties of 4-(5-amino-1-benzofuran-2-carbonyl)-1-methyl-1,4-diazepan-2-one?
4-(5-amino-1-benzofuran-2-carbonyl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 287.32 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-1-benzofuran-2-carbonyl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102888084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).