methyl 1-[3-[2-ethyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate

C22H23F3N2O3 — CID 126645186

IUPACmethyl 1-[3-[2-ethyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate
SMILESCCC1CN(c2cccc(N3CC(C(=O)OC)C3)c2)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C22H23F3N2O3/c1-3-18-13-27(19-8-7-15(22(23,24)25)9-20(19)30-18)17-6-4-5-16(10-17)26-11-14(12-26)21(28)29-2/h4-10,14,18H,3,11-13H2,1-2H3
InChIKeyAIPARCMIHGCTIH-UHFFFAOYSA-N
MW420.43 g/mol
LogP4.62
Rot. Bonds4

About methyl 1-[3-[2-ethyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate

methyl 1-[3-[2-ethyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate (PubChem CID 126645186) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is methyl 1-[3-[2-ethyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[2-ethyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate
PubChem CID126645186
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Namemethyl 1-[3-[2-ethyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate
SMILESCCC1CN(c2cccc(N3CC(C(=O)OC)C3)c2)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C22H23F3N2O3/c1-3-18-13-27(19-8-7-15(22(23,24)25)9-20(19)30-18)17-6-4-5-16(10-17)26-11-14(12-26)21(28)29-2/h4-10,14,18H,3,11-13H2,1-2H3
InChIKeyAIPARCMIHGCTIH-UHFFFAOYSA-N
XLogP4.62
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-[3-[2-ethyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate with MolForge

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Related Compounds

4-[3-(3-acetylazetidin-1-yl)phenyl]-2-ethyl-7-(trifluoromethyl)-1,4-benzoxazin-3-one
CID 123490895
methyl 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-pyrido[3,2-b][1,4]oxazin-4-yl]phenyl]azetidine-3-carboxylate
CID 126644754
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
methyl 1-[3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]azetidine-3-carboxylate
CID 126645049
methyl 1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylate
CID 126644914
5-ethyl-N-(4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-imine
CID 14374219
1-[3-(7-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid
CID 118325058
(2S)-2-ethyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 92682537
1-[3-[5-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopentane]-1-yl]phenyl]azetidine-3-carboxylic acid
CID 118331453
1-[3-[3-ethylsulfonyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
CID 118325024
methyl 1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 50879666

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[2-ethyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[3-[2-ethyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate (CID 126645186) is methyl 1-[3-[2-ethyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[3-[2-ethyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[3-[2-ethyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate is CCC1CN(c2cccc(N3CC(C(=O)OC)C3)c2)c2ccc(C(F)(F)F)cc2O1.
What is the InChIKey of methyl 1-[3-[2-ethyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate?
The InChIKey is AIPARCMIHGCTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c1-3-18-13-27(19-8-7-15(22(23,24)25)9-20(19)30-18)17-6-4-5-16(10-17)26-11-14(12-26)21(28)29-2/h4-10,14,18H,3,11-13H2,1-2H3.
What are the key properties of methyl 1-[3-[2-ethyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate?
methyl 1-[3-[2-ethyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate has a molecular weight of 420.43 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[2-ethyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate is sourced from PubChem (CID 126645186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).