5-benzyl-N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide

C21H18BrN3O3 — CID 118564389

About 5-benzyl-N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide

5-benzyl-N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide (PubChem CID 118564389) has the molecular formula C21H18BrN3O3 and a molecular weight of 440.30 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-benzyl-N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide
• PubChem CID: 118564389
• Molecular Formula: C21H18BrN3O3
• Molecular Weight: 440.30 g/mol
• Exact Mass: 439.05
• IUPAC Name: 5-benzyl-N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide
• SMILES: O=C(N[C@H]1CCc2cc(Br)ccc2NC1=O)c1cc(Cc2ccccc2)on1
• InChI: InChI=1S/C21H18BrN3O3/c22-15-7-9-17-14(11-15)6-8-18(20(26)23-17)24-21(27)19-12-16(28-25-19)10-13-4-2-1-3-5-13/h1-5,7,9,11-12,18H,6,8,10H2,(H,23,26)(H,24,27)/t18-/m0/s1
• InChIKey: GTWZMWRHHZVMAI-SFHVURJKSA-N
• XLogP: 3.71
• TPSA: 84.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.30
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-benzyl-N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide (CID 118564389) is 5-benzyl-N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-benzyl-N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-benzyl-N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide is O=C(N[C@H]1CCc2cc(Br)ccc2NC1=O)c1cc(Cc2ccccc2)on1.

What is the InChIKey of 5-benzyl-N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide?

The InChIKey is GTWZMWRHHZVMAI-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18BrN3O3/c22-15-7-9-17-14(11-15)6-8-18(20(26)23-17)24-21(27)19-12-16(28-25-19)10-13-4-2-1-3-5-13/h1-5,7,9,11-12,18H,6,8,10H2,(H,23,26)(H,24,27)/t18-/m0/s1.

What are the key properties of 5-benzyl-N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide?

5-benzyl-N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 440.30 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 118564389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).