2-[7-(2-ethylbutyl)-4-methyl-4,5-dihydro-1,3-oxazepin-2-yl]-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one

C18H29N3O3 — CID 123513669

About 2-[7-(2-ethylbutyl)-4-methyl-4,5-dihydro-1,3-oxazepin-2-yl]-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one

2-[7-(2-ethylbutyl)-4-methyl-4,5-dihydro-1,3-oxazepin-2-yl]-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 123513669) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[7-(2-ethylbutyl)-4-methyl-4,5-dihydro-1,3-oxazepin-2-yl]-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

• Compound Name: 2-[7-(2-ethylbutyl)-4-methyl-4,5-dihydro-1,3-oxazepin-2-yl]-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
• PubChem CID: 123513669
• Molecular Formula: C18H29N3O3
• Molecular Weight: 335.45 g/mol
• Exact Mass: 335.22
• IUPAC Name: 2-[7-(2-ethylbutyl)-4-methyl-4,5-dihydro-1,3-oxazepin-2-yl]-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
• SMILES: CCC(CC)CC1=CCC(C)N=C(C2CCC3CN2C(=O)N3O)O1
• InChI: InChI=1S/C18H29N3O3/c1-4-13(5-2)10-15-8-6-12(3)19-17(24-15)16-9-7-14-11-20(16)18(22)21(14)23/h8,12-14,16,23H,4-7,9-11H2,1-3H3
• InChIKey: XIMAKLLITBECKD-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 65.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.45
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-ethylbutyl)-4-methyl-4,5-dihydro-1,3-oxazepin-2-yl]-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one?

The IUPAC name of 2-[7-(2-ethylbutyl)-4-methyl-4,5-dihydro-1,3-oxazepin-2-yl]-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one (CID 123513669) is 2-[7-(2-ethylbutyl)-4-methyl-4,5-dihydro-1,3-oxazepin-2-yl]-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one.

What is the SMILES notation for 2-[7-(2-ethylbutyl)-4-methyl-4,5-dihydro-1,3-oxazepin-2-yl]-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one?

The canonical SMILES for 2-[7-(2-ethylbutyl)-4-methyl-4,5-dihydro-1,3-oxazepin-2-yl]-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one is CCC(CC)CC1=CCC(C)N=C(C2CCC3CN2C(=O)N3O)O1.

What is the InChIKey of 2-[7-(2-ethylbutyl)-4-methyl-4,5-dihydro-1,3-oxazepin-2-yl]-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one?

The InChIKey is XIMAKLLITBECKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-4-13(5-2)10-15-8-6-12(3)19-17(24-15)16-9-7-14-11-20(16)18(22)21(14)23/h8,12-14,16,23H,4-7,9-11H2,1-3H3.

What are the key properties of 2-[7-(2-ethylbutyl)-4-methyl-4,5-dihydro-1,3-oxazepin-2-yl]-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one?

2-[7-(2-ethylbutyl)-4-methyl-4,5-dihydro-1,3-oxazepin-2-yl]-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 335.45 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(2-ethylbutyl)-4-methyl-4,5-dihydro-1,3-oxazepin-2-yl]-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 123513669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).