1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]-5-methoxyphenyl]azetidine-3-carboxylic acid

C22H23F3N2O4 — CID 118325051

IUPAC1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]-5-methoxyphenyl]azetidine-3-carboxylic acid
SMILESCOc1cc(N2CC(C(=O)O)C2)cc(N2CC(C)(C)Oc3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C22H23F3N2O4/c1-21(2)12-27(18-5-4-14(22(23,24)25)6-19(18)31-21)16-7-15(8-17(9-16)30-3)26-10-13(11-26)20(28)29/h4-9,13H,10-12H2,1-3H3,(H,28,29)
InChIKeyCIHTZNAQTYZAQQ-UHFFFAOYSA-N
MW436.43 g/mol
LogP4.54
Rot. Bonds4

About 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]-5-methoxyphenyl]azetidine-3-carboxylic acid

1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]-5-methoxyphenyl]azetidine-3-carboxylic acid (PubChem CID 118325051) has the molecular formula C22H23F3N2O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]-5-methoxyphenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]-5-methoxyphenyl]azetidine-3-carboxylic acid
PubChem CID118325051
Molecular FormulaC22H23F3N2O4
Molecular Weight436.43 g/mol
Exact Mass436.16
IUPAC Name1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]-5-methoxyphenyl]azetidine-3-carboxylic acid
SMILESCOc1cc(N2CC(C(=O)O)C2)cc(N2CC(C)(C)Oc3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C22H23F3N2O4/c1-21(2)12-27(18-5-4-14(22(23,24)25)6-19(18)31-21)16-7-15(8-17(9-16)30-3)26-10-13(11-26)20(28)29/h4-9,13H,10-12H2,1-3H3,(H,28,29)
InChIKeyCIHTZNAQTYZAQQ-UHFFFAOYSA-N
XLogP4.54
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]-5-methoxyphenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]-5-methoxyphenyl]azetidine-3-carboxylic acid (CID 118325051) is 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]-5-methoxyphenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]-5-methoxyphenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]-5-methoxyphenyl]azetidine-3-carboxylic acid is COc1cc(N2CC(C(=O)O)C2)cc(N2CC(C)(C)Oc3cc(C(F)(F)F)ccc32)c1.
What is the InChIKey of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]-5-methoxyphenyl]azetidine-3-carboxylic acid?
The InChIKey is CIHTZNAQTYZAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O4/c1-21(2)12-27(18-5-4-14(22(23,24)25)6-19(18)31-21)16-7-15(8-17(9-16)30-3)26-10-13(11-26)20(28)29/h4-9,13H,10-12H2,1-3H3,(H,28,29).
What are the key properties of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]-5-methoxyphenyl]azetidine-3-carboxylic acid?
1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]-5-methoxyphenyl]azetidine-3-carboxylic acid has a molecular weight of 436.43 g/mol, XLogP of 4.54, 4 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-1,4-benzoxazin-4-yl]-5-methoxyphenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118325051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).