1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylic acid

C20H20F3N3O3 — CID 118331380

IUPAC1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylic acid
SMILESCC1(C)CN(c2cccc(N3CC(C(=O)O)C3)c2)c2ncc(C(F)(F)F)cc2O1
InChIInChI=1S/C20H20F3N3O3/c1-19(2)11-26(17-16(29-19)6-13(8-24-17)20(21,22)23)15-5-3-4-14(7-15)25-9-12(10-25)18(27)28/h3-8,12H,9-11H2,1-2H3,(H,27,28)
InChIKeyYGMQADCHMFPDCT-UHFFFAOYSA-N
MW407.39 g/mol
LogP3.93
Rot. Bonds3

About 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylic acid

1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylic acid (PubChem CID 118331380) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylic acid
PubChem CID118331380
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC Name1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylic acid
SMILESCC1(C)CN(c2cccc(N3CC(C(=O)O)C3)c2)c2ncc(C(F)(F)F)cc2O1
InChIInChI=1S/C20H20F3N3O3/c1-19(2)11-26(17-16(29-19)6-13(8-24-17)20(21,22)23)15-5-3-4-14(7-15)25-9-12(10-25)18(27)28/h3-8,12H,9-11H2,1-2H3,(H,27,28)
InChIKeyYGMQADCHMFPDCT-UHFFFAOYSA-N
XLogP3.93
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylic acid (CID 118331380) is 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylic acid is CC1(C)CN(c2cccc(N3CC(C(=O)O)C3)c2)c2ncc(C(F)(F)F)cc2O1.
What is the InChIKey of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylic acid?
The InChIKey is YGMQADCHMFPDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c1-19(2)11-26(17-16(29-19)6-13(8-24-17)20(21,22)23)15-5-3-4-14(7-15)25-9-12(10-25)18(27)28/h3-8,12H,9-11H2,1-2H3,(H,27,28).
What are the key properties of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylic acid?
1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylic acid has a molecular weight of 407.39 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118331380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).