1-[3-(7-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid

C21H19N3O4 — CID 118325379

IUPAC1-[3-(7-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid
SMILESCC1(C)Oc2cc(C#N)ccc2N(c2cccc(N3CC(C(=O)O)C3)c2)C1=O
InChIInChI=1S/C21H19N3O4/c1-21(2)20(27)24(17-7-6-13(10-22)8-18(17)28-21)16-5-3-4-15(9-16)23-11-14(12-23)19(25)26/h3-9,14H,11-12H2,1-2H3,(H,25,26)
InChIKeyVPRWFKOQDDWGJL-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.91
Rot. Bonds3

About 1-[3-(7-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid

1-[3-(7-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid (PubChem CID 118325379) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 1-[3-(7-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(7-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid
PubChem CID118325379
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name1-[3-(7-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid
SMILESCC1(C)Oc2cc(C#N)ccc2N(c2cccc(N3CC(C(=O)O)C3)c2)C1=O
InChIInChI=1S/C21H19N3O4/c1-21(2)20(27)24(17-7-6-13(10-22)8-18(17)28-21)16-5-3-4-15(9-16)23-11-14(12-23)19(25)26/h3-9,14H,11-12H2,1-2H3,(H,25,26)
InChIKeyVPRWFKOQDDWGJL-UHFFFAOYSA-N
XLogP2.91
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(7-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-(7-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid (CID 118325379) is 1-[3-(7-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(7-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(7-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid is CC1(C)Oc2cc(C#N)ccc2N(c2cccc(N3CC(C(=O)O)C3)c2)C1=O.
What is the InChIKey of 1-[3-(7-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid?
The InChIKey is VPRWFKOQDDWGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-21(2)20(27)24(17-7-6-13(10-22)8-18(17)28-21)16-5-3-4-15(9-16)23-11-14(12-23)19(25)26/h3-9,14H,11-12H2,1-2H3,(H,25,26).
What are the key properties of 1-[3-(7-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid?
1-[3-(7-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid has a molecular weight of 377.40 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(7-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118325379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).