[4-[[3-[[(3S)-7-methoxycarbonyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1,2-oxazol-5-yl]methyl]phenyl]methyl-methyloxidanium

C25H26N3O7+ — CID 147198286

About [4-[[3-[[(3S)-7-methoxycarbonyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1,2-oxazol-5-yl]methyl]phenyl]methyl-methyloxidanium

[4-[[3-[[(3S)-7-methoxycarbonyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1,2-oxazol-5-yl]methyl]phenyl]methyl-methyloxidanium (PubChem CID 147198286) has the molecular formula C25H26N3O7+ and a molecular weight of 480.50 g/mol. Its IUPAC name is [4-[[3-[[(3S)-7-methoxycarbonyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1,2-oxazol-5-yl]methyl]phenyl]methyl-methyloxidanium.

Molecular Properties

• Compound Name: [4-[[3-[[(3S)-7-methoxycarbonyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1,2-oxazol-5-yl]methyl]phenyl]methyl-methyloxidanium
• PubChem CID: 147198286
• Molecular Formula: C25H26N3O7+
• Molecular Weight: 480.50 g/mol
• Exact Mass: 480.18
• IUPAC Name: [4-[[3-[[(3S)-7-methoxycarbonyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1,2-oxazol-5-yl]methyl]phenyl]methyl-methyloxidanium
• SMILES: COC(=O)c1ccc2c(c1)N(C)C(=O)[C@@H](NC(=O)c1cc(Cc3ccc(C[OH+]C)cc3)on1)CO2
• InChI: InChI=1S/C25H25N3O7/c1-28-21-11-17(25(31)33-3)8-9-22(21)34-14-20(24(28)30)26-23(29)19-12-18(35-27-19)10-15-4-6-16(7-5-15)13-32-2/h4-9,11-12,20H,10,13-14H2,1-3H3,(H,26,29)/p+1/t20-/m0/s1
• InChIKey: CCUURPZSUDMUGT-FQEVSTJZSA-O
• XLogP: 1.86
• TPSA: 123.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.50
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[[(3S)-7-methoxycarbonyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1,2-oxazol-5-yl]methyl]phenyl]methyl-methyloxidanium?

The IUPAC name of [4-[[3-[[(3S)-7-methoxycarbonyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1,2-oxazol-5-yl]methyl]phenyl]methyl-methyloxidanium (CID 147198286) is [4-[[3-[[(3S)-7-methoxycarbonyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1,2-oxazol-5-yl]methyl]phenyl]methyl-methyloxidanium.

What is the SMILES notation for [4-[[3-[[(3S)-7-methoxycarbonyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1,2-oxazol-5-yl]methyl]phenyl]methyl-methyloxidanium?

The canonical SMILES for [4-[[3-[[(3S)-7-methoxycarbonyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1,2-oxazol-5-yl]methyl]phenyl]methyl-methyloxidanium is COC(=O)c1ccc2c(c1)N(C)C(=O)[C@@H](NC(=O)c1cc(Cc3ccc(C[OH+]C)cc3)on1)CO2.

What is the InChIKey of [4-[[3-[[(3S)-7-methoxycarbonyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1,2-oxazol-5-yl]methyl]phenyl]methyl-methyloxidanium?

The InChIKey is CCUURPZSUDMUGT-FQEVSTJZSA-O. The full InChI is InChI=1S/C25H25N3O7/c1-28-21-11-17(25(31)33-3)8-9-22(21)34-14-20(24(28)30)26-23(29)19-12-18(35-27-19)10-15-4-6-16(7-5-15)13-32-2/h4-9,11-12,20H,10,13-14H2,1-3H3,(H,26,29)/p+1/t20-/m0/s1.

What are the key properties of [4-[[3-[[(3S)-7-methoxycarbonyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1,2-oxazol-5-yl]methyl]phenyl]methyl-methyloxidanium?

[4-[[3-[[(3S)-7-methoxycarbonyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1,2-oxazol-5-yl]methyl]phenyl]methyl-methyloxidanium has a molecular weight of 480.50 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-[[(3S)-7-methoxycarbonyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamoyl]-1,2-oxazol-5-yl]methyl]phenyl]methyl-methyloxidanium is sourced from PubChem (CID 147198286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).