N-(3-cyanophenyl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide

C18H15N3O3 — CID 39060014

IUPACN-(3-cyanophenyl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESCc1ccc2c(c1)OC(=O)CN2CC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C18H15N3O3/c1-12-5-6-15-16(7-12)24-18(23)11-21(15)10-17(22)20-14-4-2-3-13(8-14)9-19/h2-8H,10-11H2,1H3,(H,20,22)
InChIKeyAHRKPHIPZSRLLB-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.23
Rot. Bonds3

About N-(3-cyanophenyl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide

N-(3-cyanophenyl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (PubChem CID 39060014) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
PubChem CID39060014
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC NameN-(3-cyanophenyl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESCc1ccc2c(c1)OC(=O)CN2CC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C18H15N3O3/c1-12-5-6-15-16(7-12)24-18(23)11-21(15)10-17(22)20-14-4-2-3-13(8-14)9-19/h2-8H,10-11H2,1H3,(H,20,22)
InChIKeyAHRKPHIPZSRLLB-UHFFFAOYSA-N
XLogP2.23
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamidophenyl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060264
2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide
CID 39059207
N-(9,10-dioxoanthracen-2-yl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060219
N-(3-bromophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39058739
N-(3-methylsulfanylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39058981
methyl 3-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39060589
N-[4-(dimethylamino)phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059321
N-(3-cyanophenyl)-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide
CID 8591940
N-(3-chloro-4-methylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837562
N-(2,3-dimethylphenyl)-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059067
N-(3-cyanophenyl)-2-(2-fluoro-4-methylanilino)acetamide
CID 9100932
N-(5-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060609

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-(3-cyanophenyl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (CID 39060014) is N-(3-cyanophenyl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-(3-cyanophenyl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is Cc1ccc2c(c1)OC(=O)CN2CC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of N-(3-cyanophenyl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is AHRKPHIPZSRLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-12-5-6-15-16(7-12)24-18(23)11-21(15)10-17(22)20-14-4-2-3-13(8-14)9-19/h2-8H,10-11H2,1H3,(H,20,22).
What are the key properties of N-(3-cyanophenyl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
N-(3-cyanophenyl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 321.34 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 39060014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).