2-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-8-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid

C20H17ClF3NO6 — CID 68917332

IUPAC2-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-8-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
SMILESCOc1cccc(C2OC(CC(=O)O)C(=O)Nc3cc(C(F)(F)F)c(Cl)cc32)c1OC
InChIInChI=1S/C20H17ClF3NO6/c1-29-14-5-3-4-9(18(14)30-2)17-10-6-12(21)11(20(22,23)24)7-13(10)25-19(28)15(31-17)8-16(26)27/h3-7,15,17H,8H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyJEELEADNHPJSMW-UHFFFAOYSA-N
MW459.80 g/mol
LogP4.28
Rot. Bonds5

About 2-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-8-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid

2-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-8-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid (PubChem CID 68917332) has the molecular formula C20H17ClF3NO6 and a molecular weight of 459.80 g/mol. Its IUPAC name is 2-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-8-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-8-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
PubChem CID68917332
Molecular FormulaC20H17ClF3NO6
Molecular Weight459.80 g/mol
Exact Mass459.07
IUPAC Name2-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-8-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
SMILESCOc1cccc(C2OC(CC(=O)O)C(=O)Nc3cc(C(F)(F)F)c(Cl)cc32)c1OC
InChIInChI=1S/C20H17ClF3NO6/c1-29-14-5-3-4-9(18(14)30-2)17-10-6-12(21)11(20(22,23)24)7-13(10)25-19(28)15(31-17)8-16(26)27/h3-7,15,17H,8H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyJEELEADNHPJSMW-UHFFFAOYSA-N
XLogP4.28
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.80
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-8-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?
The IUPAC name of 2-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-8-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid (CID 68917332) is 2-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-8-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-8-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?
The canonical SMILES for 2-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-8-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid is COc1cccc(C2OC(CC(=O)O)C(=O)Nc3cc(C(F)(F)F)c(Cl)cc32)c1OC.
What is the InChIKey of 2-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-8-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?
The InChIKey is JEELEADNHPJSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3NO6/c1-29-14-5-3-4-9(18(14)30-2)17-10-6-12(21)11(20(22,23)24)7-13(10)25-19(28)15(31-17)8-16(26)27/h3-7,15,17H,8H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of 2-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-8-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?
2-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-8-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid has a molecular weight of 459.80 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-8-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid is sourced from PubChem (CID 68917332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).