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

C23H25FN2O5 — CID 67879419

IUPAC2-[acetyl-[(3R,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)[C@@H]1O[C@@H](C(c2ccccc2F)C(C)C)c2ccccc2NC1=O
InChIInChI=1S/C23H25FN2O5/c1-13(2)20(15-8-4-6-10-17(15)24)21-16-9-5-7-11-18(16)25-22(30)23(31-21)26(14(3)27)12-19(28)29/h4-11,13,20-21,23H,12H2,1-3H3,(H,25,30)(H,28,29)/t20?,21-,23-/m1/s1
InChIKeyPCQOOFOVUUTOHH-CQQDSARBSA-N
MW428.46 g/mol
LogP3.53
Rot. Bonds6

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

2-[acetyl-[(3R,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]amino]acetic acid (PubChem CID 67879419) has the molecular formula C23H25FN2O5 and a molecular weight of 428.46 g/mol. Its IUPAC name is 2-[acetyl-[(3R,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[acetyl-[(3R,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]amino]acetic acid
PubChem CID67879419
Molecular FormulaC23H25FN2O5
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Name2-[acetyl-[(3R,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)[C@@H]1O[C@@H](C(c2ccccc2F)C(C)C)c2ccccc2NC1=O
InChIInChI=1S/C23H25FN2O5/c1-13(2)20(15-8-4-6-10-17(15)24)21-16-9-5-7-11-18(16)25-22(30)23(31-21)26(14(3)27)12-19(28)29/h4-11,13,20-21,23H,12H2,1-3H3,(H,25,30)(H,28,29)/t20?,21-,23-/m1/s1
InChIKeyPCQOOFOVUUTOHH-CQQDSARBSA-N
XLogP3.53
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[(3R,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]amino]acetic acid?
The IUPAC name of 2-[acetyl-[(3R,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]amino]acetic acid (CID 67879419) is 2-[acetyl-[(3R,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[acetyl-[(3R,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]amino]acetic acid?
The canonical SMILES for 2-[acetyl-[(3R,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]amino]acetic acid is CC(=O)N(CC(=O)O)[C@@H]1O[C@@H](C(c2ccccc2F)C(C)C)c2ccccc2NC1=O.
What is the InChIKey of 2-[acetyl-[(3R,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]amino]acetic acid?
The InChIKey is PCQOOFOVUUTOHH-CQQDSARBSA-N. The full InChI is InChI=1S/C23H25FN2O5/c1-13(2)20(15-8-4-6-10-17(15)24)21-16-9-5-7-11-18(16)25-22(30)23(31-21)26(14(3)27)12-19(28)29/h4-11,13,20-21,23H,12H2,1-3H3,(H,25,30)(H,28,29)/t20?,21-,23-/m1/s1.
What are the key properties of 2-[acetyl-[(3R,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]amino]acetic acid?
2-[acetyl-[(3R,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]amino]acetic acid has a molecular weight of 428.46 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[(3R,5S)-5-[1-(2-fluorophenyl)-2-methylpropyl]-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]amino]acetic acid is sourced from PubChem (CID 67879419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).