6-(4-acetyl-1,4-diazepane-1-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one

C17H21N3O4 — CID 110805560

IUPAC6-(4-acetyl-1,4-diazepane-1-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC(=O)N1CCCN(C(=O)c2ccc3c(c2)NC(=O)C(C)O3)CC1
InChIInChI=1S/C17H21N3O4/c1-11-16(22)18-14-10-13(4-5-15(14)24-11)17(23)20-7-3-6-19(8-9-20)12(2)21/h4-5,10-11H,3,6-9H2,1-2H3,(H,18,22)
InChIKeyYYNBJIBJBWEEBU-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.10
Rot. Bonds1

About 6-(4-acetyl-1,4-diazepane-1-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one

6-(4-acetyl-1,4-diazepane-1-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 110805560) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 6-(4-acetyl-1,4-diazepane-1-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(4-acetyl-1,4-diazepane-1-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID110805560
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name6-(4-acetyl-1,4-diazepane-1-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC(=O)N1CCCN(C(=O)c2ccc3c(c2)NC(=O)C(C)O3)CC1
InChIInChI=1S/C17H21N3O4/c1-11-16(22)18-14-10-13(4-5-15(14)24-11)17(23)20-7-3-6-19(8-9-20)12(2)21/h4-5,10-11H,3,6-9H2,1-2H3,(H,18,22)
InChIKeyYYNBJIBJBWEEBU-UHFFFAOYSA-N
XLogP1.10
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(4-acetyl-1,4-diazepane-1-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

2-methyl-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110683016
2-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 110806909
6-(4-acetylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110763765
6-[1-(4-fluoro-3,5-dimethylbenzoyl)piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 154806885
2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 110770503
N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 116827630
6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43162307
6-(2,2-dimethylcyclopropanecarbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 107000710
2-methyl-6-(pyridine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43340904
6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 53064961
6-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 53064989
2-methyl-6-(oxane-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 62213155

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetyl-1,4-diazepane-1-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(4-acetyl-1,4-diazepane-1-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one (CID 110805560) is 6-(4-acetyl-1,4-diazepane-1-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(4-acetyl-1,4-diazepane-1-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(4-acetyl-1,4-diazepane-1-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one is CC(=O)N1CCCN(C(=O)c2ccc3c(c2)NC(=O)C(C)O3)CC1.
What is the InChIKey of 6-(4-acetyl-1,4-diazepane-1-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is YYNBJIBJBWEEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-11-16(22)18-14-10-13(4-5-15(14)24-11)17(23)20-7-3-6-19(8-9-20)12(2)21/h4-5,10-11H,3,6-9H2,1-2H3,(H,18,22).
What are the key properties of 6-(4-acetyl-1,4-diazepane-1-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one?
6-(4-acetyl-1,4-diazepane-1-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 331.37 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetyl-1,4-diazepane-1-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 110805560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).