4-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid

C19H18N2O5 — CID 137356221

IUPAC4-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid
SMILESCN(C)C(=O)c1ccc(CN2C(=O)COc3ccc(C(=O)O)cc32)cc1
InChIInChI=1S/C19H18N2O5/c1-20(2)18(23)13-5-3-12(4-6-13)10-21-15-9-14(19(24)25)7-8-16(15)26-11-17(21)22/h3-9H,10-11H2,1-2H3,(H,24,25)
InChIKeyXGYKLGHQBZLZOM-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.01
Rot. Bonds4

About 4-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid

4-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid (PubChem CID 137356221) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 4-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid
PubChem CID137356221
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name4-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid
SMILESCN(C)C(=O)c1ccc(CN2C(=O)COc3ccc(C(=O)O)cc32)cc1
InChIInChI=1S/C19H18N2O5/c1-20(2)18(23)13-5-3-12(4-6-13)10-21-15-9-14(19(24)25)7-8-16(15)26-11-17(21)22/h3-9H,10-11H2,1-2H3,(H,24,25)
InChIKeyXGYKLGHQBZLZOM-UHFFFAOYSA-N
XLogP2.01
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126645833
4-benzyl-N-(2-methoxyethyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023793
4-[(4-methoxyphenyl)methyl]-N-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 147148342
3-oxo-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-carboxylic acid
CID 82057944
N-cyclooctyl-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023877
4-benzyl-N-(4-methylphenyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023806
propan-2-yl 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 23411118
4-[(4-fluorophenyl)methyl]-6-(4-phenylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one
CID 53012451
N-(3,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023929
6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
CID 115212371
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53004303
N-[(4-fluorophenyl)methyl]-4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide
CID 4590099

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid?
The IUPAC name of 4-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid (CID 137356221) is 4-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid.
What is the SMILES notation for 4-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid?
The canonical SMILES for 4-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid is CN(C)C(=O)c1ccc(CN2C(=O)COc3ccc(C(=O)O)cc32)cc1.
What is the InChIKey of 4-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid?
The InChIKey is XGYKLGHQBZLZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-20(2)18(23)13-5-3-12(4-6-13)10-21-15-9-14(19(24)25)7-8-16(15)26-11-17(21)22/h3-9H,10-11H2,1-2H3,(H,24,25).
What are the key properties of 4-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid?
4-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid has a molecular weight of 354.36 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid is sourced from PubChem (CID 137356221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).