2-benzyl-N-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide

C24H22N2O5 — CID 126645868

IUPAC2-benzyl-N-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCOc1ccc(CN2C(=O)C(Cc3ccccc3)Oc3ccc(C(=O)NO)cc32)cc1
InChIInChI=1S/C24H22N2O5/c1-30-19-10-7-17(8-11-19)15-26-20-14-18(23(27)25-29)9-12-21(20)31-22(24(26)28)13-16-5-3-2-4-6-16/h2-12,14,22,29H,13,15H2,1H3,(H,25,27)
InChIKeyLJTGFLBIXCJOIJ-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.35
Rot. Bonds6

About 2-benzyl-N-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide

2-benzyl-N-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide (PubChem CID 126645868) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-benzyl-N-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
PubChem CID126645868
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name2-benzyl-N-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCOc1ccc(CN2C(=O)C(Cc3ccccc3)Oc3ccc(C(=O)NO)cc32)cc1
InChIInChI=1S/C24H22N2O5/c1-30-19-10-7-17(8-11-19)15-26-20-14-18(23(27)25-29)9-12-21(20)31-22(24(26)28)13-16-5-3-2-4-6-16/h2-12,14,22,29H,13,15H2,1H3,(H,25,27)
InChIKeyLJTGFLBIXCJOIJ-UHFFFAOYSA-N
XLogP3.35
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminoethyl)-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 137356115
4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 126645265
N-hydroxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126645943
4-[(4-methoxyphenyl)methyl]-N-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 147148342
N-hydroxy-4-[(4-methoxyphenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 126645975
4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901
methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126645833
N-[(4-methoxyphenyl)methyl]-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110683173
4-[(2,4-dimethoxyphenyl)methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126645596
4-benzyl-N-(2-methoxyethyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023793
4-[(2-fluoro-4-methoxyphenyl)methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126646017
N-hydroxy-2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-carboxamide
CID 145271115

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 2-benzyl-N-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide (CID 126645868) is 2-benzyl-N-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 2-benzyl-N-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 2-benzyl-N-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide is COc1ccc(CN2C(=O)C(Cc3ccccc3)Oc3ccc(C(=O)NO)cc32)cc1.
What is the InChIKey of 2-benzyl-N-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The InChIKey is LJTGFLBIXCJOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-30-19-10-7-17(8-11-19)15-26-20-14-18(23(27)25-29)9-12-21(20)31-22(24(26)28)13-16-5-3-2-4-6-16/h2-12,14,22,29H,13,15H2,1H3,(H,25,27).
What are the key properties of 2-benzyl-N-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
2-benzyl-N-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide has a molecular weight of 418.45 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 126645868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).