6-chloro-N-(3,5-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C18H17ClN2O3 — CID 75796578

IUPAC6-chloro-N-(3,5-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)C2(C)Oc3ccc(Cl)cc3NC2=O)c1
InChIInChI=1S/C18H17ClN2O3/c1-10-6-11(2)8-13(7-10)20-16(22)18(3)17(23)21-14-9-12(19)4-5-15(14)24-18/h4-9H,1-3H3,(H,20,22)(H,21,23)
InChIKeyXTWHTYAKWCNJLJ-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.69
Rot. Bonds2

About 6-chloro-N-(3,5-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

6-chloro-N-(3,5-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 75796578) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is 6-chloro-N-(3,5-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(3,5-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID75796578
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name6-chloro-N-(3,5-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)C2(C)Oc3ccc(Cl)cc3NC2=O)c1
InChIInChI=1S/C18H17ClN2O3/c1-10-6-11(2)8-13(7-10)20-16(22)18(3)17(23)21-14-9-12(19)4-5-15(14)24-18/h4-9H,1-3H3,(H,20,22)(H,21,23)
InChIKeyXTWHTYAKWCNJLJ-UHFFFAOYSA-N
XLogP3.69
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-(2,6-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796573
6-chloro-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730123
6-chloro-2-methyl-N-(5-methyl-2-pyridinyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730173
N-(3-chloro-4-fluorophenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75769466
6-chloro-N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796620
6-chloro-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730176
6-chloro-N-(2-hydroxyethyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730099
6-chloro-2-methyl-N-(1-methylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730086
N-(4-bromo-2-chlorophenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796236
2,6-dimethyl-N-[4-(methylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75768550
(2S)-N-(3,5-dimethylphenyl)-2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxamide
CID 97416439
N-(3-carbamoylphenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56686410

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3,5-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-chloro-N-(3,5-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 75796578) is 6-chloro-N-(3,5-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-(3,5-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-chloro-N-(3,5-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is Cc1cc(C)cc(NC(=O)C2(C)Oc3ccc(Cl)cc3NC2=O)c1.
What is the InChIKey of 6-chloro-N-(3,5-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is XTWHTYAKWCNJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-10-6-11(2)8-13(7-10)20-16(22)18(3)17(23)21-14-9-12(19)4-5-15(14)24-18/h4-9H,1-3H3,(H,20,22)(H,21,23).
What are the key properties of 6-chloro-N-(3,5-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
6-chloro-N-(3,5-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 344.80 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3,5-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75796578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).