1-[3-[2-(2-methylpropyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylic acid

C23H25F3N2O3 — CID 91864644

IUPAC1-[3-[2-(2-methylpropyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylic acid
SMILESCC(C)CC1CN(c2cccc(N3CC(C(=O)O)C3)c2)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C23H25F3N2O3/c1-14(2)8-19-13-28(20-7-6-16(23(24,25)26)9-21(20)31-19)18-5-3-4-17(10-18)27-11-15(12-27)22(29)30/h3-7,9-10,14-15,19H,8,11-13H2,1-2H3,(H,29,30)
InChIKeyFNHFIXBWTNSVNC-UHFFFAOYSA-N
MW434.46 g/mol
LogP5.17
Rot. Bonds5

About 1-[3-[2-(2-methylpropyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylic acid

1-[3-[2-(2-methylpropyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylic acid (PubChem CID 91864644) has the molecular formula C23H25F3N2O3 and a molecular weight of 434.46 g/mol. Its IUPAC name is 1-[3-[2-(2-methylpropyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-(2-methylpropyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylic acid
PubChem CID91864644
Molecular FormulaC23H25F3N2O3
Molecular Weight434.46 g/mol
Exact Mass434.18
IUPAC Name1-[3-[2-(2-methylpropyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylic acid
SMILESCC(C)CC1CN(c2cccc(N3CC(C(=O)O)C3)c2)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C23H25F3N2O3/c1-14(2)8-19-13-28(20-7-6-16(23(24,25)26)9-21(20)31-19)18-5-3-4-17(10-18)27-11-15(12-27)22(29)30/h3-7,9-10,14-15,19H,8,11-13H2,1-2H3,(H,29,30)
InChIKeyFNHFIXBWTNSVNC-UHFFFAOYSA-N
XLogP5.17
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.46
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-methylpropyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-[2-(2-methylpropyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylic acid (CID 91864644) is 1-[3-[2-(2-methylpropyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[2-(2-methylpropyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[2-(2-methylpropyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylic acid is CC(C)CC1CN(c2cccc(N3CC(C(=O)O)C3)c2)c2ccc(C(F)(F)F)cc2O1.
What is the InChIKey of 1-[3-[2-(2-methylpropyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylic acid?
The InChIKey is FNHFIXBWTNSVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O3/c1-14(2)8-19-13-28(20-7-6-16(23(24,25)26)9-21(20)31-19)18-5-3-4-17(10-18)27-11-15(12-27)22(29)30/h3-7,9-10,14-15,19H,8,11-13H2,1-2H3,(H,29,30).
What are the key properties of 1-[3-[2-(2-methylpropyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylic acid?
1-[3-[2-(2-methylpropyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylic acid has a molecular weight of 434.46 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2-methylpropyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 91864644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).