N-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C17H13N3O4 — CID 75795837

IUPACN-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCC1(C(=O)Nc2nc3ccccc3o2)Oc2ccccc2NC1=O
InChIInChI=1S/C17H13N3O4/c1-17(14(21)18-11-7-3-5-9-13(11)24-17)15(22)20-16-19-10-6-2-4-8-12(10)23-16/h2-9H,1H3,(H,18,21)(H,19,20,22)
InChIKeyYXHKVGRBYZCHFG-UHFFFAOYSA-N
MW323.31 g/mol
LogP2.56
Rot. Bonds2

About N-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

N-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 75795837) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is N-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID75795837
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC NameN-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCC1(C(=O)Nc2nc3ccccc3o2)Oc2ccccc2NC1=O
InChIInChI=1S/C17H13N3O4/c1-17(14(21)18-11-7-3-5-9-13(11)24-17)15(22)20-16-19-10-6-2-4-8-12(10)23-16/h2-9H,1H3,(H,18,21)(H,19,20,22)
InChIKeyYXHKVGRBYZCHFG-UHFFFAOYSA-N
XLogP2.56
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbohydrazide
CID 7091030
2-methyl-3-oxo-N-(1-propylbenzimidazol-2-yl)-4H-1,4-benzoxazine-2-carboxamide
CID 75795927
(2R)-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 51717932
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75768200
N-(4-fluoro-2-methylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796006
N-(4-chloro-3-methylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795861
N-(2-butan-2-ylpyrazol-3-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795956
2-methyl-N-[4-(2-methylimidazol-1-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 110277610
2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56686453
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795882
2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75768233
2-methyl-3-oxo-N-(2-pyridin-2-ylethyl)-4H-1,4-benzoxazine-2-carboxamide
CID 56730054

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 75795837) is N-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is CC1(C(=O)Nc2nc3ccccc3o2)Oc2ccccc2NC1=O.
What is the InChIKey of N-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is YXHKVGRBYZCHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c1-17(14(21)18-11-7-3-5-9-13(11)24-17)15(22)20-16-19-10-6-2-4-8-12(10)23-16/h2-9H,1H3,(H,18,21)(H,19,20,22).
What are the key properties of N-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
N-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 323.31 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzoxazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75795837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).