[2-(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate

C20H17N3O6 — CID 16578485

IUPAC[2-(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
SMILESN#Cc1ccccc1OCC(=O)OCC(=O)N1CC(C(N)=O)Oc2ccccc21
InChIInChI=1S/C20H17N3O6/c21-9-13-5-1-3-7-15(13)27-12-19(25)28-11-18(24)23-10-17(20(22)26)29-16-8-4-2-6-14(16)23/h1-8,17H,10-12H2,(H2,22,26)
InChIKeyYUGGSDQVHDYALL-UHFFFAOYSA-N
MW395.37 g/mol
LogP0.76
Rot. Bonds6

About [2-(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate

[2-(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate (PubChem CID 16578485) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is [2-(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate.

Molecular Properties

Compound Name[2-(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
PubChem CID16578485
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name[2-(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
SMILESN#Cc1ccccc1OCC(=O)OCC(=O)N1CC(C(N)=O)Oc2ccccc21
InChIInChI=1S/C20H17N3O6/c21-9-13-5-1-3-7-15(13)27-12-19(25)28-11-18(24)23-10-17(20(22)26)29-16-8-4-2-6-14(16)23/h1-8,17H,10-12H2,(H2,22,26)
InChIKeyYUGGSDQVHDYALL-UHFFFAOYSA-N
XLogP0.76
TPSA131.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate 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

(2R)-4-[2-[(1-oxo-2,3-dihydroinden-4-yl)oxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 36578142
2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethoxy]benzonitrile
CID 31921669
[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 55468396
4-[2-(2-chloro-4-phenylphenoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 47008589
(2R)-4-[2-(2-chloro-4-phenylphenoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41198181
[2-(dimethylamino)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9274874
4-[2-(ethylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 60703361
4-[2-(2-ethoxyphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46616532
4-[2-(azetidin-3-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 64611011
(2R)-4-[2-(5-acetyl-2-methoxyphenyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 39910688
2-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]benzonitrile
CID 42918249
(2S)-N-methyl-4-(2-naphthalen-1-yloxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 26711422

Frequently Asked Questions

What is the IUPAC name of [2-(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate?
The IUPAC name of [2-(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate (CID 16578485) is [2-(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate.
What is the SMILES notation for [2-(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate?
The canonical SMILES for [2-(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate is N#Cc1ccccc1OCC(=O)OCC(=O)N1CC(C(N)=O)Oc2ccccc21.
What is the InChIKey of [2-(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate?
The InChIKey is YUGGSDQVHDYALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6/c21-9-13-5-1-3-7-15(13)27-12-19(25)28-11-18(24)23-10-17(20(22)26)29-16-8-4-2-6-14(16)23/h1-8,17H,10-12H2,(H2,22,26).
What are the key properties of [2-(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate?
[2-(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate has a molecular weight of 395.37 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate is sourced from PubChem (CID 16578485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).