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

C21H16Cl3F2N3O4 — CID 25061416

IUPAC2-[(4R,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-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)c1Cl
InChIInChI=1S/C21H16Cl3F2N3O4/c1-2-32-14-5-3-4-11(17(14)23)18-12-8-10(22)6-7-13(12)29-19(15(33-18)9-16(30)31)27-28-20(29)21(24,25)26/h3-8,15,18H,2,9H2,1H3,(H,30,31)/t15-,18-/m1/s1
InChIKeyQXOXVTRWUJBWDJ-CRAIPNDOSA-N
MW518.73 g/mol
LogP5.90
Rot. Bonds6

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

2-[(4R,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid (PubChem CID 25061416) has the molecular formula C21H16Cl3F2N3O4 and a molecular weight of 518.73 g/mol. Its IUPAC name is 2-[(4R,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
PubChem CID25061416
Molecular FormulaC21H16Cl3F2N3O4
Molecular Weight518.73 g/mol
Exact Mass517.02
IUPAC Name2-[(4R,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-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)c1Cl
InChIInChI=1S/C21H16Cl3F2N3O4/c1-2-32-14-5-3-4-11(17(14)23)18-12-8-10(22)6-7-13(12)29-19(15(33-18)9-16(30)31)27-28-20(29)21(24,25)26/h3-8,15,18H,2,9H2,1H3,(H,30,31)/t15-,18-/m1/s1
InChIKeyQXOXVTRWUJBWDJ-CRAIPNDOSA-N
XLogP5.90
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.73
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?
The IUPAC name of 2-[(4R,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid (CID 25061416) is 2-[(4R,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-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,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?
The canonical SMILES for 2-[(4R,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-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)c1Cl.
What is the InChIKey of 2-[(4R,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?
The InChIKey is QXOXVTRWUJBWDJ-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H16Cl3F2N3O4/c1-2-32-14-5-3-4-11(17(14)23)18-12-8-10(22)6-7-13(12)29-19(15(33-18)9-16(30)31)27-28-20(29)21(24,25)26/h3-8,15,18H,2,9H2,1H3,(H,30,31)/t15-,18-/m1/s1.
What are the key properties of 2-[(4R,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?
2-[(4R,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid has a molecular weight of 518.73 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid is sourced from PubChem (CID 25061416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).