4-[2-(azepan-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one

C19H26N2O3 — CID 122176492

IUPAC4-[2-(azepan-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one
SMILESCCC1Oc2ccc(C)cc2N(CC(=O)N2CCCCCC2)C1=O
InChIInChI=1S/C19H26N2O3/c1-3-16-19(23)21(15-12-14(2)8-9-17(15)24-16)13-18(22)20-10-6-4-5-7-11-20/h8-9,12,16H,3-7,10-11,13H2,1-2H3
InChIKeyXZNNYYJFBHWTIO-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.90
Rot. Bonds3

About 4-[2-(azepan-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one

4-[2-(azepan-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one (PubChem CID 122176492) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one
PubChem CID122176492
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name4-[2-(azepan-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one
SMILESCCC1Oc2ccc(C)cc2N(CC(=O)N2CCCCCC2)C1=O
InChIInChI=1S/C19H26N2O3/c1-3-16-19(23)21(15-12-14(2)8-9-17(15)24-16)13-18(22)20-10-6-4-5-7-11-20/h8-9,12,16H,3-7,10-11,13H2,1-2H3
InChIKeyXZNNYYJFBHWTIO-UHFFFAOYSA-N
XLogP2.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[2-(azepan-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

AC-260584
CID 9928284
7-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-4-methyl-4H-benzo[1,4]oxazin-3-one
CID 10573576
4-(4-Methoxy-benzyl)-4H-benzo[1,4]oxazin-3-one
CID 1431724
2-(2-Ethyl-6-methyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-N-(tetrahydro-furan-2-ylmethyl)-acetamide
CID 3155043
4H-Benzo[1,4]oxazin-3-one, 4-(2-morpholin-4-yl-2-oxoethyl)-
CID 758044
2H-1,4-Benzoxazine-3(4H)-one, 6-methyl-
CID 2763839
Paraxazone
CID 3047812
N-(2-methoxy-5-methylphenyl)-N-(2-morpholin-4-yl-2-oxoethyl)methanesulfonamide
CID 846406
4-(2-Oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 940934
1-(3,3-Dimethylbutanoyl)-4-(2-ethoxyphenyl)piperazine
CID 1246194
4H-1,4-Benzoxazine-4-acetamide,2,3-dihydro-N-(2-methoxy-5-methylphenyl)-6-methyl-3-oxo-(9CI)
CID 1455749
N-(2-fluorophenyl)-2-(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamide
CID 1455757

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one (CID 122176492) is 4-[2-(azepan-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(azepan-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(azepan-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one is CCC1Oc2ccc(C)cc2N(CC(=O)N2CCCCCC2)C1=O.
What is the InChIKey of 4-[2-(azepan-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one?
The InChIKey is XZNNYYJFBHWTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-3-16-19(23)21(15-12-14(2)8-9-17(15)24-16)13-18(22)20-10-6-4-5-7-11-20/h8-9,12,16H,3-7,10-11,13H2,1-2H3.
What are the key properties of 4-[2-(azepan-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one?
4-[2-(azepan-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one has a molecular weight of 330.43 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 122176492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).