2-[(3S,5R)-5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid

C21H22FNO4 — CID 54377144

IUPAC2-[(3S,5R)-5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
SMILESCC(C)CN1C(=O)[C@H](CC(=O)O)O[C@@H](c2ccccc2F)c2ccccc21
InChIInChI=1S/C21H22FNO4/c1-13(2)12-23-17-10-6-4-8-15(17)20(14-7-3-5-9-16(14)22)27-18(21(23)26)11-19(24)25/h3-10,13,18,20H,11-12H2,1-2H3,(H,24,25)/t18-,20-/m0/s1
InChIKeyUXIAYGFHBYOMBC-ICSRJNTNSA-N
MW371.41 g/mol
LogP3.78
Rot. Bonds5

About 2-[(3S,5R)-5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid

2-[(3S,5R)-5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid (PubChem CID 54377144) has the molecular formula C21H22FNO4 and a molecular weight of 371.41 g/mol. Its IUPAC name is 2-[(3S,5R)-5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5R)-5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
PubChem CID54377144
Molecular FormulaC21H22FNO4
Molecular Weight371.41 g/mol
Exact Mass371.15
IUPAC Name2-[(3S,5R)-5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
SMILESCC(C)CN1C(=O)[C@H](CC(=O)O)O[C@@H](c2ccccc2F)c2ccccc21
InChIInChI=1S/C21H22FNO4/c1-13(2)12-23-17-10-6-4-8-15(17)20(14-7-3-5-9-16(14)22)27-18(21(23)26)11-19(24)25/h3-10,13,18,20H,11-12H2,1-2H3,(H,24,25)/t18-,20-/m0/s1
InChIKeyUXIAYGFHBYOMBC-ICSRJNTNSA-N
XLogP3.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,5R)-5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid (CID 54377144) is 2-[(3S,5R)-5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5R)-5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,5R)-5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid is CC(C)CN1C(=O)[C@H](CC(=O)O)O[C@@H](c2ccccc2F)c2ccccc21.
What is the InChIKey of 2-[(3S,5R)-5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The InChIKey is UXIAYGFHBYOMBC-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H22FNO4/c1-13(2)12-23-17-10-6-4-8-15(17)20(14-7-3-5-9-16(14)22)27-18(21(23)26)11-19(24)25/h3-10,13,18,20H,11-12H2,1-2H3,(H,24,25)/t18-,20-/m0/s1.
What are the key properties of 2-[(3S,5R)-5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
2-[(3S,5R)-5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid has a molecular weight of 371.41 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-5-(2-fluorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid is sourced from PubChem (CID 54377144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).