1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide

C20H26N2O5S — CID 97415051

About 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide

1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide (PubChem CID 97415051) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide.

Molecular Properties

• Compound Name: 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide
• PubChem CID: 97415051
• Molecular Formula: C20H26N2O5S
• Molecular Weight: 406.50 g/mol
• Exact Mass: 406.16
• IUPAC Name: 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide
• SMILES: CN1CCOc2ccc(NS(=O)(=O)C[C@@]34CC[C@@H](CC3=O)C4(C)C)cc2C1=O
• InChI: InChI=1S/C20H26N2O5S/c1-19(2)13-6-7-20(19,17(23)10-13)12-28(25,26)21-14-4-5-16-15(11-14)18(24)22(3)8-9-27-16/h4-5,11,13,21H,6-10,12H2,1-3H3/t13-,20-/m0/s1
• InChIKey: LBUIZCIPNXANHK-RBZFPXEDSA-N
• XLogP: 2.29
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.50
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide?

The IUPAC name of 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide (CID 97415051) is 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide.

What is the SMILES notation for 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide?

The canonical SMILES for 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide is CN1CCOc2ccc(NS(=O)(=O)C[C@@]34CC[C@@H](CC3=O)C4(C)C)cc2C1=O.

What is the InChIKey of 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide?

The InChIKey is LBUIZCIPNXANHK-RBZFPXEDSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-19(2)13-6-7-20(19,17(23)10-13)12-28(25,26)21-14-4-5-16-15(11-14)18(24)22(3)8-9-27-16/h4-5,11,13,21H,6-10,12H2,1-3H3/t13-,20-/m0/s1.

What are the key properties of 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide?

1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide has a molecular weight of 406.50 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide is sourced from PubChem (CID 97415051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).