4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid

C17H15NO4 — CID 82057901

IUPAC4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
SMILESCC1Oc2ccc(C(=O)O)cc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H15NO4/c1-11-16(19)18(10-12-5-3-2-4-6-12)14-9-13(17(20)21)7-8-15(14)22-11/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyWQWGXZKBQFVDQX-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.70
Rot. Bonds3

About 4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid

4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid (PubChem CID 82057901) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
PubChem CID82057901
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
SMILESCC1Oc2ccc(C(=O)O)cc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H15NO4/c1-11-16(19)18(10-12-5-3-2-4-6-12)14-9-13(17(20)21)7-8-15(14)22-11/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyWQWGXZKBQFVDQX-UHFFFAOYSA-N
XLogP2.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 126645265
4-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057912
1-benzyl-3-methyl-2-oxo-3H-indole-6-carboxylic acid
CID 151920961
(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 30772175
2-[6-(2-chloroacetyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 82019444
6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411018
N-hydroxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126645943
4-[(4-tert-butylphenyl)methyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one
CID 23411148
(4-benzyl-6-bromo-2-methyl-3-oxo-1,4-benzoxazin-7-yl)-methylazanium
CID 170748694
2-(2-aminoethyl)-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 137356115
methyl 3-[(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 23411196
6-benzoyl-2,4-dimethyl-1,4-benzoxazin-3-one
CID 44714874

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid?
The IUPAC name of 4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid (CID 82057901) is 4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid.
What is the SMILES notation for 4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid?
The canonical SMILES for 4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid is CC1Oc2ccc(C(=O)O)cc2N(Cc2ccccc2)C1=O.
What is the InChIKey of 4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid?
The InChIKey is WQWGXZKBQFVDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-11-16(19)18(10-12-5-3-2-4-6-12)14-9-13(17(20)21)7-8-15(14)22-11/h2-9,11H,10H2,1H3,(H,20,21).
What are the key properties of 4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid?
4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid has a molecular weight of 297.31 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid is sourced from PubChem (CID 82057901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).