4-methyl-6-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one

C19H25N3O4 — CID 110805909

IUPAC4-methyl-6-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one
SMILESCCC(=O)N1CCCN(C(=O)Cc2ccc3c(c2)N(C)C(=O)CO3)CC1
InChIInChI=1S/C19H25N3O4/c1-3-17(23)21-7-4-8-22(10-9-21)18(24)12-14-5-6-16-15(11-14)20(2)19(25)13-26-16/h5-6,11H,3-4,7-10,12-13H2,1-2H3
InChIKeyLLHMTYSWAGQQCK-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.06
Rot. Bonds3

About 4-methyl-6-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one

4-methyl-6-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one (PubChem CID 110805909) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-methyl-6-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-methyl-6-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one
PubChem CID110805909
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name4-methyl-6-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one
SMILESCCC(=O)N1CCCN(C(=O)Cc2ccc3c(c2)N(C)C(=O)CO3)CC1
InChIInChI=1S/C19H25N3O4/c1-3-17(23)21-7-4-8-22(10-9-21)18(24)12-14-5-6-16-15(11-14)20(2)19(25)13-26-16/h5-6,11H,3-4,7-10,12-13H2,1-2H3
InChIKeyLLHMTYSWAGQQCK-UHFFFAOYSA-N
XLogP1.06
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-methyl-6-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 110770394
1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110799872
N-butan-2-yl-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 110770380
4-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-1,4-benzoxazin-3-one
CID 110806908
1-methyl-5-[2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3H-indol-2-one
CID 110799888
N-methyl-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N-phenylacetamide
CID 110770440
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 110789967
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N-(2-methylpropyl)acetamide
CID 110770379
6-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methyl-1,4-benzoxazin-3-one
CID 116928889
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 110770402
4-methyl-6-[4-(3-methylbutanoyl)piperazine-1-carbonyl]-1,4-benzoxazin-3-one
CID 110800893
N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-2-oxopropanamide
CID 115175658

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-methyl-6-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one (CID 110805909) is 4-methyl-6-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-methyl-6-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-methyl-6-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one is CCC(=O)N1CCCN(C(=O)Cc2ccc3c(c2)N(C)C(=O)CO3)CC1.
What is the InChIKey of 4-methyl-6-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one?
The InChIKey is LLHMTYSWAGQQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-3-17(23)21-7-4-8-22(10-9-21)18(24)12-14-5-6-16-15(11-14)20(2)19(25)13-26-16/h5-6,11H,3-4,7-10,12-13H2,1-2H3.
What are the key properties of 4-methyl-6-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one?
4-methyl-6-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one has a molecular weight of 359.43 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 110805909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).