2-[(4R,6R)-8-chloro-1-[chloro(difluoro)methyl]-6-(3-ethoxy-2-methylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid

C22H19Cl2F2N3O4 — CID 25061664

IUPAC2-[(4R,6R)-8-chloro-1-[chloro(difluoro)methyl]-6-(3-ethoxy-2-methylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
SMILESCCOc1cccc([C@H]2O[C@H](CC(=O)O)c3nnc(C(F)(F)Cl)n3-c3ccc(Cl)cc32)c1C
InChIInChI=1S/C22H19Cl2F2N3O4/c1-3-32-16-6-4-5-13(11(16)2)19-14-9-12(23)7-8-15(14)29-20(17(33-19)10-18(30)31)27-28-21(29)22(24,25)26/h4-9,17,19H,3,10H2,1-2H3,(H,30,31)/t17-,19-/m1/s1
InChIKeyKJWSEYGIKLQRJE-IEBWSBKVSA-N
MW498.31 g/mol
LogP5.55
Rot. Bonds6

About 2-[(4R,6R)-8-chloro-1-[chloro(difluoro)methyl]-6-(3-ethoxy-2-methylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid

2-[(4R,6R)-8-chloro-1-[chloro(difluoro)methyl]-6-(3-ethoxy-2-methylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid (PubChem CID 25061664) has the molecular formula C22H19Cl2F2N3O4 and a molecular weight of 498.31 g/mol. Its IUPAC name is 2-[(4R,6R)-8-chloro-1-[chloro(difluoro)methyl]-6-(3-ethoxy-2-methylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R,6R)-8-chloro-1-[chloro(difluoro)methyl]-6-(3-ethoxy-2-methylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
PubChem CID25061664
Molecular FormulaC22H19Cl2F2N3O4
Molecular Weight498.31 g/mol
Exact Mass497.07
IUPAC Name2-[(4R,6R)-8-chloro-1-[chloro(difluoro)methyl]-6-(3-ethoxy-2-methylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
SMILESCCOc1cccc([C@H]2O[C@H](CC(=O)O)c3nnc(C(F)(F)Cl)n3-c3ccc(Cl)cc32)c1C
InChIInChI=1S/C22H19Cl2F2N3O4/c1-3-32-16-6-4-5-13(11(16)2)19-14-9-12(23)7-8-15(14)29-20(17(33-19)10-18(30)31)27-28-21(29)22(24,25)26/h4-9,17,19H,3,10H2,1-2H3,(H,30,31)/t17-,19-/m1/s1
InChIKeyKJWSEYGIKLQRJE-IEBWSBKVSA-N
XLogP5.55
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.31
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[(4R,6R)-8-chloro-1-[chloro(difluoro)methyl]-6-(3-ethoxy-2-methylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6R)-8-chloro-1-[chloro(difluoro)methyl]-6-(3-ethoxy-2-methylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?
The IUPAC name of 2-[(4R,6R)-8-chloro-1-[chloro(difluoro)methyl]-6-(3-ethoxy-2-methylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid (CID 25061664) is 2-[(4R,6R)-8-chloro-1-[chloro(difluoro)methyl]-6-(3-ethoxy-2-methylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R,6R)-8-chloro-1-[chloro(difluoro)methyl]-6-(3-ethoxy-2-methylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?
The canonical SMILES for 2-[(4R,6R)-8-chloro-1-[chloro(difluoro)methyl]-6-(3-ethoxy-2-methylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid is CCOc1cccc([C@H]2O[C@H](CC(=O)O)c3nnc(C(F)(F)Cl)n3-c3ccc(Cl)cc32)c1C.
What is the InChIKey of 2-[(4R,6R)-8-chloro-1-[chloro(difluoro)methyl]-6-(3-ethoxy-2-methylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?
The InChIKey is KJWSEYGIKLQRJE-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H19Cl2F2N3O4/c1-3-32-16-6-4-5-13(11(16)2)19-14-9-12(23)7-8-15(14)29-20(17(33-19)10-18(30)31)27-28-21(29)22(24,25)26/h4-9,17,19H,3,10H2,1-2H3,(H,30,31)/t17-,19-/m1/s1.
What are the key properties of 2-[(4R,6R)-8-chloro-1-[chloro(difluoro)methyl]-6-(3-ethoxy-2-methylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?
2-[(4R,6R)-8-chloro-1-[chloro(difluoro)methyl]-6-(3-ethoxy-2-methylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid has a molecular weight of 498.31 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6R)-8-chloro-1-[chloro(difluoro)methyl]-6-(3-ethoxy-2-methylphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid is sourced from PubChem (CID 25061664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).