7-chloro-2-ethyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxylic acid

C20H17ClF3NO4 — CID 22057838

IUPAC7-chloro-2-ethyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxylic acid
SMILESCCC1Oc2ccc(Cl)cc2C(C(=O)O)N(Cc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C20H17ClF3NO4/c1-2-15-18(26)25(10-11-4-3-5-12(8-11)20(22,23)24)17(19(27)28)14-9-13(21)6-7-16(14)29-15/h3-9,15,17H,2,10H2,1H3,(H,27,28)
InChIKeyCMKIVKFPKPUFMZ-UHFFFAOYSA-N
MW427.81 g/mol
LogP4.68
Rot. Bonds4

About 7-chloro-2-ethyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxylic acid

7-chloro-2-ethyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxylic acid (PubChem CID 22057838) has the molecular formula C20H17ClF3NO4 and a molecular weight of 427.81 g/mol. Its IUPAC name is 7-chloro-2-ethyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxylic acid.

Molecular Properties

Compound Name7-chloro-2-ethyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxylic acid
PubChem CID22057838
Molecular FormulaC20H17ClF3NO4
Molecular Weight427.81 g/mol
Exact Mass427.08
IUPAC Name7-chloro-2-ethyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxylic acid
SMILESCCC1Oc2ccc(Cl)cc2C(C(=O)O)N(Cc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C20H17ClF3NO4/c1-2-15-18(26)25(10-11-4-3-5-12(8-11)20(22,23)24)17(19(27)28)14-9-13(21)6-7-16(14)29-15/h3-9,15,17H,2,10H2,1H3,(H,27,28)
InChIKeyCMKIVKFPKPUFMZ-UHFFFAOYSA-N
XLogP4.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.81
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-ethyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxylic acid?
The IUPAC name of 7-chloro-2-ethyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxylic acid (CID 22057838) is 7-chloro-2-ethyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxylic acid.
What is the SMILES notation for 7-chloro-2-ethyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxylic acid?
The canonical SMILES for 7-chloro-2-ethyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxylic acid is CCC1Oc2ccc(Cl)cc2C(C(=O)O)N(Cc2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 7-chloro-2-ethyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxylic acid?
The InChIKey is CMKIVKFPKPUFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3NO4/c1-2-15-18(26)25(10-11-4-3-5-12(8-11)20(22,23)24)17(19(27)28)14-9-13(21)6-7-16(14)29-15/h3-9,15,17H,2,10H2,1H3,(H,27,28).
What are the key properties of 7-chloro-2-ethyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxylic acid?
7-chloro-2-ethyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxylic acid has a molecular weight of 427.81 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-ethyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxylic acid is sourced from PubChem (CID 22057838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).