2-[[2-[(3S,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetyl]amino]acetic acid

C23H25FN2O5 — CID 67879418

IUPAC2-[[2-[(3S,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetyl]amino]acetic acid
SMILESCC(C)C(c1ccccc1F)[C@@H]1O[C@@H](CC(=O)NCC(=O)O)C(=O)Nc2ccccc21
InChIInChI=1S/C23H25FN2O5/c1-13(2)21(14-7-3-5-9-16(14)24)22-15-8-4-6-10-17(15)26-23(30)18(31-22)11-19(27)25-12-20(28)29/h3-10,13,18,21-22H,11-12H2,1-2H3,(H,25,27)(H,26,30)(H,28,29)/t18-,21?,22+/m0/s1
InChIKeyOOZRWWCZUGWQBE-IDTFUIECSA-N
MW428.46 g/mol
LogP3.23
Rot. Bonds7

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

2-[[2-[(3S,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetyl]amino]acetic acid (PubChem CID 67879418) has the molecular formula C23H25FN2O5 and a molecular weight of 428.46 g/mol. Its IUPAC name is 2-[[2-[(3S,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(3S,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetyl]amino]acetic acid
PubChem CID67879418
Molecular FormulaC23H25FN2O5
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Name2-[[2-[(3S,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetyl]amino]acetic acid
SMILESCC(C)C(c1ccccc1F)[C@@H]1O[C@@H](CC(=O)NCC(=O)O)C(=O)Nc2ccccc21
InChIInChI=1S/C23H25FN2O5/c1-13(2)21(14-7-3-5-9-16(14)24)22-15-8-4-6-10-17(15)26-23(30)18(31-22)11-19(27)25-12-20(28)29/h3-10,13,18,21-22H,11-12H2,1-2H3,(H,25,27)(H,26,30)(H,28,29)/t18-,21?,22+/m0/s1
InChIKeyOOZRWWCZUGWQBE-IDTFUIECSA-N
XLogP3.23
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3S,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(3S,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetyl]amino]acetic acid (CID 67879418) is 2-[[2-[(3S,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(3S,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(3S,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetyl]amino]acetic acid is CC(C)C(c1ccccc1F)[C@@H]1O[C@@H](CC(=O)NCC(=O)O)C(=O)Nc2ccccc21.
What is the InChIKey of 2-[[2-[(3S,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetyl]amino]acetic acid?
The InChIKey is OOZRWWCZUGWQBE-IDTFUIECSA-N. The full InChI is InChI=1S/C23H25FN2O5/c1-13(2)21(14-7-3-5-9-16(14)24)22-15-8-4-6-10-17(15)26-23(30)18(31-22)11-19(27)25-12-20(28)29/h3-10,13,18,21-22H,11-12H2,1-2H3,(H,25,27)(H,26,30)(H,28,29)/t18-,21?,22+/m0/s1.
What are the key properties of 2-[[2-[(3S,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetyl]amino]acetic acid?
2-[[2-[(3S,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetyl]amino]acetic acid has a molecular weight of 428.46 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3S,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 67879418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).