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

C21H22F3N3O3 — CID 126644754

IUPACmethyl 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(c2cccc(N3CC(C)(C)Oc4cc(C(F)(F)F)cnc43)c2)C1
InChIInChI=1S/C21H22F3N3O3/c1-20(2)12-27(18-17(30-20)7-14(9-25-18)21(22,23)24)16-6-4-5-15(8-16)26-10-13(11-26)19(28)29-3/h4-9,13H,10-12H2,1-3H3
InChIKeyLTFWGBNZQHIPFQ-UHFFFAOYSA-N
MW421.42 g/mol
LogP4.02
Rot. Bonds3

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

methyl 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate (PubChem CID 126644754) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is methyl 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate
PubChem CID126644754
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Namemethyl 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(c2cccc(N3CC(C)(C)Oc4cc(C(F)(F)F)cnc43)c2)C1
InChIInChI=1S/C21H22F3N3O3/c1-20(2)12-27(18-17(30-20)7-14(9-25-18)21(22,23)24)16-6-4-5-15(8-16)26-10-13(11-26)19(28)29-3/h4-9,13H,10-12H2,1-3H3
InChIKeyLTFWGBNZQHIPFQ-UHFFFAOYSA-N
XLogP4.02
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-(trifluoromethoxy)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate
CID 126645563
1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[4,3-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate
CID 140776453
methyl 1-[3-[2-ethyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate
CID 126645186
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-(7-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid
CID 118325058
methyl 1-[3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]azetidine-3-carboxylate
CID 126645049
1-[3-[2,2-dimethyl-4,7-bis(trifluoromethyl)-3H-1,4-benzoxazin-5-yl]phenyl]azetidine-3-carboxylic acid
CID 126645053
1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine-3-carboxylic acid
CID 118325036
2-[1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidin-3-yl]-N,N-dimethylethanamine;formamide
CID 126645517
methyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 2775349
sodium 1-[3-(7-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylate
CID 126645249

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate (CID 126644754) is methyl 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate is COC(=O)C1CN(c2cccc(N3CC(C)(C)Oc4cc(C(F)(F)F)cnc43)c2)C1.
What is the InChIKey of methyl 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate?
The InChIKey is LTFWGBNZQHIPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-20(2)12-27(18-17(30-20)7-14(9-25-18)21(22,23)24)16-6-4-5-15(8-16)26-10-13(11-26)19(28)29-3/h4-9,13H,10-12H2,1-3H3.
What are the key properties of methyl 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate?
methyl 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate has a molecular weight of 421.42 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate is sourced from PubChem (CID 126644754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).