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

C20H18N2O4 — CID 148825932

IUPAC4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-6-propanoyl-1,4-benzoxazin-3-one
SMILESCCC(=O)c1ccc2c(c1)N(Cc1nc3ccc(C)cc3o1)C(=O)CO2
InChIInChI=1S/C20H18N2O4/c1-3-16(23)13-5-7-17-15(9-13)22(20(24)11-25-17)10-19-21-14-6-4-12(2)8-18(14)26-19/h4-9H,3,10-11H2,1-2H3
InChIKeyOSSLTIVUVOVDLE-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.65
Rot. Bonds4

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

4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-6-propanoyl-1,4-benzoxazin-3-one (PubChem CID 148825932) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-6-propanoyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-6-propanoyl-1,4-benzoxazin-3-one
PubChem CID148825932
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-6-propanoyl-1,4-benzoxazin-3-one
SMILESCCC(=O)c1ccc2c(c1)N(Cc1nc3ccc(C)cc3o1)C(=O)CO2
InChIInChI=1S/C20H18N2O4/c1-3-16(23)13-5-7-17-15(9-13)22(20(24)11-25-17)10-19-21-14-6-4-12(2)8-18(14)26-19/h4-9H,3,10-11H2,1-2H3
InChIKeyOSSLTIVUVOVDLE-UHFFFAOYSA-N
XLogP3.65
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-hydroxy-4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126646087
4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126678159
6-(2-hydroxyacetyl)-4-[(2-methoxy-4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 159646536
4-ethyl-6-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-1,4-benzoxazin-3-one
CID 27262278
2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 4145467
2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-oxazole-4-carboxamide
CID 7418764
propan-2-yl 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 23411118
4-ethyl-6-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]-1,4-benzoxazin-3-one
CID 46304628
N-butyl-2-[[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46034878
3-[[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-methylamino]propanoic acid
CID 94723734
6-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 30850281
4-hexyl-6-methyl-1,4-benzoxazin-3-one
CID 143253505

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-6-propanoyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-6-propanoyl-1,4-benzoxazin-3-one (CID 148825932) is 4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-6-propanoyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-6-propanoyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-6-propanoyl-1,4-benzoxazin-3-one is CCC(=O)c1ccc2c(c1)N(Cc1nc3ccc(C)cc3o1)C(=O)CO2.
What is the InChIKey of 4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-6-propanoyl-1,4-benzoxazin-3-one?
The InChIKey is OSSLTIVUVOVDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-3-16(23)13-5-7-17-15(9-13)22(20(24)11-25-17)10-19-21-14-6-4-12(2)8-18(14)26-19/h4-9H,3,10-11H2,1-2H3.
What are the key properties of 4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-6-propanoyl-1,4-benzoxazin-3-one?
4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-6-propanoyl-1,4-benzoxazin-3-one has a molecular weight of 350.37 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-6-propanoyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 148825932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).