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

C20H19F3N3O3- — CID 140776453

IUPAC1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[4,3-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate
SMILESCC1(C)CN(c2cccc(N3CC(C(=O)[O-])C3)c2)c2cnc(C(F)(F)F)cc2O1
InChIInChI=1S/C20H20F3N3O3/c1-19(2)11-26(15-8-24-17(20(21,22)23)7-16(15)29-19)14-5-3-4-13(6-14)25-9-12(10-25)18(27)28/h3-8,12H,9-11H2,1-2H3,(H,27,28)/p-1
InChIKeyYREVAKZFIAVYJS-UHFFFAOYSA-M
MW406.38 g/mol
LogP2.60
Rot. Bonds3

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

1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[4,3-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate (PubChem CID 140776453) has the molecular formula C20H19F3N3O3- and a molecular weight of 406.38 g/mol. Its IUPAC name is 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[4,3-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate.

Molecular Properties

Compound Name1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[4,3-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate
PubChem CID140776453
Molecular FormulaC20H19F3N3O3-
Molecular Weight406.38 g/mol
Exact Mass406.14
IUPAC Name1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[4,3-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate
SMILESCC1(C)CN(c2cccc(N3CC(C(=O)[O-])C3)c2)c2cnc(C(F)(F)F)cc2O1
InChIInChI=1S/C20H20F3N3O3/c1-19(2)11-26(15-8-24-17(20(21,22)23)7-16(15)29-19)14-5-3-4-13(6-14)25-9-12(10-25)18(27)28/h3-8,12H,9-11H2,1-2H3,(H,27,28)/p-1
InChIKeyYREVAKZFIAVYJS-UHFFFAOYSA-M
XLogP2.60
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

sodium 1-[3-(7-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylate
CID 126645249
1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylic acid
CID 118331380
methyl 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate
CID 126644754
1-[3-(7-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid
CID 118325058
methyl 1-[3-[2,2-dimethyl-7-(trifluoromethoxy)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate
CID 126645563
N-(1,3-dihydroxypropan-2-yl)-1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide
CID 118325028
1-[3-[2-ethyl-2-methyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate
CID 140776421
1-[3-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate
CID 140776435
1-[3-[2,2-dimethyl-4,7-bis(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid
CID 126645053
2-[1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidin-3-yl]-N,N-dimethylethanamine;formamide
CID 126645517
1-[3-(2,2-dimethyl-8-propan-2-yl-3,4-dihydro-1,5-benzoxazepin-5-yl)phenyl]azetidine-3-carboxylic acid
CID 118325045
1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine-3-carboxylic acid
CID 118325036

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[4,3-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate?
The IUPAC name of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[4,3-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate (CID 140776453) is 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[4,3-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate.
What is the SMILES notation for 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[4,3-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate?
The canonical SMILES for 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[4,3-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate is CC1(C)CN(c2cccc(N3CC(C(=O)[O-])C3)c2)c2cnc(C(F)(F)F)cc2O1.
What is the InChIKey of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[4,3-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate?
The InChIKey is YREVAKZFIAVYJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20F3N3O3/c1-19(2)11-26(15-8-24-17(20(21,22)23)7-16(15)29-19)14-5-3-4-13(6-14)25-9-12(10-25)18(27)28/h3-8,12H,9-11H2,1-2H3,(H,27,28)/p-1.
What are the key properties of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[4,3-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate?
1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[4,3-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate has a molecular weight of 406.38 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[4,3-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate is sourced from PubChem (CID 140776453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).