(2S)-N-(3-ethylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C17H16N2O3 — CID 98370704

IUPAC(2S)-N-(3-ethylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCCc1cccc(NC(=O)[C@@H]2Oc3ccccc3NC2=O)c1
InChIInChI=1S/C17H16N2O3/c1-2-11-6-5-7-12(10-11)18-16(20)15-17(21)19-13-8-3-4-9-14(13)22-15/h3-10,15H,2H2,1H3,(H,18,20)(H,19,21)/t15-/m0/s1
InChIKeyJUQOICUQQIDLOM-HNNXBMFYSA-N
MW296.33 g/mol
LogP2.59
Rot. Bonds3

About (2S)-N-(3-ethylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide

(2S)-N-(3-ethylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 98370704) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (2S)-N-(3-ethylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-ethylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID98370704
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name(2S)-N-(3-ethylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCCc1cccc(NC(=O)[C@@H]2Oc3ccccc3NC2=O)c1
InChIInChI=1S/C17H16N2O3/c1-2-11-6-5-7-12(10-11)18-16(20)15-17(21)19-13-8-3-4-9-14(13)22-15/h3-10,15H,2H2,1H3,(H,18,20)(H,19,21)/t15-/m0/s1
InChIKeyJUQOICUQQIDLOM-HNNXBMFYSA-N
XLogP2.59
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-N-(3-ethylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

2-Ethoxy-2'-ethyloxanilide
CID 90303
3,4-Dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 26120
N-(2-ethylphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 2788365
4-Benzyl-8-(piperazin-1-yl)-4H-benzo[1,4]oxazin-3-one
CID 10019089
2,3-Dihydro-N-(2-methylphenyl)-1,4-benzodioxin-2-carboxamide
CID 2788358
N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 2788362
N-(2,5-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 2788363
4-(4-Methoxy-benzyl)-4H-benzo[1,4]oxazin-3-one
CID 1431724
2-(2-Ethyl-6-methyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-N-(tetrahydro-furan-2-ylmethyl)-acetamide
CID 3155043
Methyl (6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
CID 4430867
N-propyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 31092
6-amino-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 6483753

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-ethylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-N-(3-ethylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 98370704) is (2S)-N-(3-ethylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-ethylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-(3-ethylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide is CCc1cccc(NC(=O)[C@@H]2Oc3ccccc3NC2=O)c1.
What is the InChIKey of (2S)-N-(3-ethylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is JUQOICUQQIDLOM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-2-11-6-5-7-12(10-11)18-16(20)15-17(21)19-13-8-3-4-9-14(13)22-15/h3-10,15H,2H2,1H3,(H,18,20)(H,19,21)/t15-/m0/s1.
What are the key properties of (2S)-N-(3-ethylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
(2S)-N-(3-ethylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 296.33 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-ethylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 98370704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).