1-[(5S)-3-(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]ethylcarbamic acid

C16H19N3O6 — CID 68806113

About 1-[(5S)-3-(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]ethylcarbamic acid

1-[(5S)-3-(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]ethylcarbamic acid (PubChem CID 68806113) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is 1-[(5S)-3-(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]ethylcarbamic acid.

Molecular Properties

• Compound Name: 1-[(5S)-3-(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]ethylcarbamic acid
• PubChem CID: 68806113
• Molecular Formula: C16H19N3O6
• Molecular Weight: 349.34 g/mol
• Exact Mass: 349.13
• IUPAC Name: 1-[(5S)-3-(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]ethylcarbamic acid
• SMILES: CC(NC(=O)O)[C@@H]1CN(c2ccc3c(c2)CCOC(=O)N3C)C(=O)O1
• InChI: InChI=1S/C16H19N3O6/c1-9(17-14(20)21)13-8-19(16(23)25-13)11-3-4-12-10(7-11)5-6-24-15(22)18(12)2/h3-4,7,9,13,17H,5-6,8H2,1-2H3,(H,20,21)/t9?,13-/m0/s1
• InChIKey: SUTWLXORENBTLK-NCWAPJAISA-N
• XLogP: 1.80
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.34
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-3-(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]ethylcarbamic acid?

The IUPAC name of 1-[(5S)-3-(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]ethylcarbamic acid (CID 68806113) is 1-[(5S)-3-(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]ethylcarbamic acid.

What is the SMILES notation for 1-[(5S)-3-(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]ethylcarbamic acid?

The canonical SMILES for 1-[(5S)-3-(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]ethylcarbamic acid is CC(NC(=O)O)[C@@H]1CN(c2ccc3c(c2)CCOC(=O)N3C)C(=O)O1.

What is the InChIKey of 1-[(5S)-3-(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]ethylcarbamic acid?

The InChIKey is SUTWLXORENBTLK-NCWAPJAISA-N. The full InChI is InChI=1S/C16H19N3O6/c1-9(17-14(20)21)13-8-19(16(23)25-13)11-3-4-12-10(7-11)5-6-24-15(22)18(12)2/h3-4,7,9,13,17H,5-6,8H2,1-2H3,(H,20,21)/t9?,13-/m0/s1.

What are the key properties of 1-[(5S)-3-(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]ethylcarbamic acid?

1-[(5S)-3-(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]ethylcarbamic acid has a molecular weight of 349.34 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S)-3-(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]ethylcarbamic acid is sourced from PubChem (CID 68806113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).