methyl 1-[3-[2,2-dimethyl-7-(trifluoromethoxy)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate

C22H23F3N2O4 — CID 126645563

IUPACmethyl 1-[3-[2,2-dimethyl-7-(trifluoromethoxy)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(c2cccc(N3CC(C)(C)Oc4cc(OC(F)(F)F)ccc43)c2)C1
InChIInChI=1S/C22H23F3N2O4/c1-21(2)13-27(18-8-7-17(10-19(18)31-21)30-22(23,24)25)16-6-4-5-15(9-16)26-11-14(12-26)20(28)29-3/h4-10,14H,11-13H2,1-3H3
InChIKeyWUEWHOKIUQAUDC-UHFFFAOYSA-N
MW436.43 g/mol
LogP4.50
Rot. Bonds4

About methyl 1-[3-[2,2-dimethyl-7-(trifluoromethoxy)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate

methyl 1-[3-[2,2-dimethyl-7-(trifluoromethoxy)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate (PubChem CID 126645563) has the molecular formula C22H23F3N2O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is methyl 1-[3-[2,2-dimethyl-7-(trifluoromethoxy)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[2,2-dimethyl-7-(trifluoromethoxy)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate
PubChem CID126645563
Molecular FormulaC22H23F3N2O4
Molecular Weight436.43 g/mol
Exact Mass436.16
IUPAC Namemethyl 1-[3-[2,2-dimethyl-7-(trifluoromethoxy)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(c2cccc(N3CC(C)(C)Oc4cc(OC(F)(F)F)ccc43)c2)C1
InChIInChI=1S/C22H23F3N2O4/c1-21(2)13-27(18-8-7-17(10-19(18)31-21)30-22(23,24)25)16-6-4-5-15(9-16)26-11-14(12-26)20(28)29-3/h4-10,14H,11-13H2,1-3H3
InChIKeyWUEWHOKIUQAUDC-UHFFFAOYSA-N
XLogP4.50
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[2,2-dimethyl-7-(trifluoromethoxy)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[3-[2,2-dimethyl-7-(trifluoromethoxy)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate (CID 126645563) is methyl 1-[3-[2,2-dimethyl-7-(trifluoromethoxy)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[3-[2,2-dimethyl-7-(trifluoromethoxy)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[3-[2,2-dimethyl-7-(trifluoromethoxy)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate is COC(=O)C1CN(c2cccc(N3CC(C)(C)Oc4cc(OC(F)(F)F)ccc43)c2)C1.
What is the InChIKey of methyl 1-[3-[2,2-dimethyl-7-(trifluoromethoxy)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate?
The InChIKey is WUEWHOKIUQAUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O4/c1-21(2)13-27(18-8-7-17(10-19(18)31-21)30-22(23,24)25)16-6-4-5-15(9-16)26-11-14(12-26)20(28)29-3/h4-10,14H,11-13H2,1-3H3.
What are the key properties of methyl 1-[3-[2,2-dimethyl-7-(trifluoromethoxy)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate?
methyl 1-[3-[2,2-dimethyl-7-(trifluoromethoxy)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate has a molecular weight of 436.43 g/mol, XLogP of 4.50, 4 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-(trifluoromethoxy)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate is sourced from PubChem (CID 126645563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).