2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)-5H-4,1-benzoxazepin-3-yl]acetic acid

C19H14Cl2F3NO4 — CID 54462865

IUPAC2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)-5H-4,1-benzoxazepin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1O[C@@H](c2ccccc2Cl)c2cc(Cl)ccc2N(CC(F)(F)F)C1=O
InChIInChI=1S/C19H14Cl2F3NO4/c20-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)21)29-15(8-16(26)27)18(28)25(14)9-19(22,23)24/h1-7,15,17H,8-9H2,(H,26,27)/t15-,17-/m0/s1
InChIKeyXCUURTYSFVCMEB-RDJZCZTQSA-N
MW448.22 g/mol
LogP4.85
Rot. Bonds4

About 2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)-5H-4,1-benzoxazepin-3-yl]acetic acid

2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)-5H-4,1-benzoxazepin-3-yl]acetic acid (PubChem CID 54462865) has the molecular formula C19H14Cl2F3NO4 and a molecular weight of 448.22 g/mol. Its IUPAC name is 2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)-5H-4,1-benzoxazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)-5H-4,1-benzoxazepin-3-yl]acetic acid
PubChem CID54462865
Molecular FormulaC19H14Cl2F3NO4
Molecular Weight448.22 g/mol
Exact Mass447.03
IUPAC Name2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)-5H-4,1-benzoxazepin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1O[C@@H](c2ccccc2Cl)c2cc(Cl)ccc2N(CC(F)(F)F)C1=O
InChIInChI=1S/C19H14Cl2F3NO4/c20-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)21)29-15(8-16(26)27)18(28)25(14)9-19(22,23)24/h1-7,15,17H,8-9H2,(H,26,27)/t15-,17-/m0/s1
InChIKeyXCUURTYSFVCMEB-RDJZCZTQSA-N
XLogP4.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.22
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)-5H-4,1-benzoxazepin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)-5H-4,1-benzoxazepin-3-yl]acetic acid (CID 54462865) is 2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)-5H-4,1-benzoxazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)-5H-4,1-benzoxazepin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)-5H-4,1-benzoxazepin-3-yl]acetic acid is O=C(O)C[C@@H]1O[C@@H](c2ccccc2Cl)c2cc(Cl)ccc2N(CC(F)(F)F)C1=O.
What is the InChIKey of 2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)-5H-4,1-benzoxazepin-3-yl]acetic acid?
The InChIKey is XCUURTYSFVCMEB-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H14Cl2F3NO4/c20-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)21)29-15(8-16(26)27)18(28)25(14)9-19(22,23)24/h1-7,15,17H,8-9H2,(H,26,27)/t15-,17-/m0/s1.
What are the key properties of 2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)-5H-4,1-benzoxazepin-3-yl]acetic acid?
2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)-5H-4,1-benzoxazepin-3-yl]acetic acid has a molecular weight of 448.22 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)-5H-4,1-benzoxazepin-3-yl]acetic acid is sourced from PubChem (CID 54462865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).