(2S)-3-cyclohexyl-2-[[(3S)-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid

C25H29FN2O4 — CID 22870520

About (2S)-3-cyclohexyl-2-[[(3S)-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid

(2S)-3-cyclohexyl-2-[[(3S)-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid (PubChem CID 22870520) has the molecular formula C25H29FN2O4 and a molecular weight of 440.52 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[[(3S)-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-cyclohexyl-2-[[(3S)-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid
• PubChem CID: 22870520
• Molecular Formula: C25H29FN2O4
• Molecular Weight: 440.52 g/mol
• Exact Mass: 440.21
• IUPAC Name: (2S)-3-cyclohexyl-2-[[(3S)-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid
• SMILES: O=C(O)[C@H](CC1CCCCC1)N[C@H]1COc2ccccc2N(Cc2ccc(F)cc2)C1=O
• InChI: InChI=1S/C25H29FN2O4/c26-19-12-10-18(11-13-19)15-28-22-8-4-5-9-23(22)32-16-21(24(28)29)27-20(25(30)31)14-17-6-2-1-3-7-17/h4-5,8-13,17,20-21,27H,1-3,6-7,14-16H2,(H,30,31)/t20-,21-/m0/s1
• InChIKey: GDQIPBGOMJEXJQ-SFTDATJTSA-N
• XLogP: 4.13
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.52
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[[(3S)-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid?

The IUPAC name of (2S)-3-cyclohexyl-2-[[(3S)-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid (CID 22870520) is (2S)-3-cyclohexyl-2-[[(3S)-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-cyclohexyl-2-[[(3S)-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid?

The canonical SMILES for (2S)-3-cyclohexyl-2-[[(3S)-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid is O=C(O)[C@H](CC1CCCCC1)N[C@H]1COc2ccccc2N(Cc2ccc(F)cc2)C1=O.

What is the InChIKey of (2S)-3-cyclohexyl-2-[[(3S)-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid?

The InChIKey is GDQIPBGOMJEXJQ-SFTDATJTSA-N. The full InChI is InChI=1S/C25H29FN2O4/c26-19-12-10-18(11-13-19)15-28-22-8-4-5-9-23(22)32-16-21(24(28)29)27-20(25(30)31)14-17-6-2-1-3-7-17/h4-5,8-13,17,20-21,27H,1-3,6-7,14-16H2,(H,30,31)/t20-,21-/m0/s1.

What are the key properties of (2S)-3-cyclohexyl-2-[[(3S)-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid?

(2S)-3-cyclohexyl-2-[[(3S)-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid has a molecular weight of 440.52 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-cyclohexyl-2-[[(3S)-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid is sourced from PubChem (CID 22870520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).