2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-piperidin-4-ylacetamide

C40H53ClN4O5 — CID 68987956

About 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-piperidin-4-ylacetamide

2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-piperidin-4-ylacetamide (PubChem CID 68987956) has the molecular formula C40H53ClN4O5 and a molecular weight of 705.34 g/mol. Its IUPAC name is 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-piperidin-4-ylacetamide.

Molecular Properties

• Compound Name: 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-piperidin-4-ylacetamide
• PubChem CID: 68987956
• Molecular Formula: C40H53ClN4O5
• Molecular Weight: 705.34 g/mol
• Exact Mass: 704.37
• IUPAC Name: 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-piperidin-4-ylacetamide
• SMILES: COc1c(OCCCNCCCc2ccccc2)cccc1[C@@H]1O[C@@H](CC(=O)NC2CCNCC2)C(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
• InChI: InChI=1S/C40H53ClN4O5/c1-40(2,3)27-45-33-17-16-29(41)25-32(33)37(50-35(39(45)47)26-36(46)44-30-18-22-43-23-19-30)31-14-8-15-34(38(31)48-4)49-24-10-21-42-20-9-13-28-11-6-5-7-12-28/h5-8,11-12,14-17,25,30,35,37,42-43H,9-10,13,18-24,26-27H2,1-4H3,(H,44,46)/t35-,37-/m0/s1
• InChIKey: UAFZMMHZNUBIFB-JSXFGMRASA-N
• XLogP: 6.47
• TPSA: 101.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.34
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-piperidin-4-ylacetamide?

The IUPAC name of 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-piperidin-4-ylacetamide (CID 68987956) is 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-piperidin-4-ylacetamide.

What is the SMILES notation for 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-piperidin-4-ylacetamide?

The canonical SMILES for 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-piperidin-4-ylacetamide is COc1c(OCCCNCCCc2ccccc2)cccc1[C@@H]1O[C@@H](CC(=O)NC2CCNCC2)C(=O)N(CC(C)(C)C)c2ccc(Cl)cc21.

What is the InChIKey of 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-piperidin-4-ylacetamide?

The InChIKey is UAFZMMHZNUBIFB-JSXFGMRASA-N. The full InChI is InChI=1S/C40H53ClN4O5/c1-40(2,3)27-45-33-17-16-29(41)25-32(33)37(50-35(39(45)47)26-36(46)44-30-18-22-43-23-19-30)31-14-8-15-34(38(31)48-4)49-24-10-21-42-20-9-13-28-11-6-5-7-12-28/h5-8,11-12,14-17,25,30,35,37,42-43H,9-10,13,18-24,26-27H2,1-4H3,(H,44,46)/t35-,37-/m0/s1.

What are the key properties of 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-piperidin-4-ylacetamide?

2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-piperidin-4-ylacetamide has a molecular weight of 705.34 g/mol, XLogP of 6.47, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-piperidin-4-ylacetamide is sourced from PubChem (CID 68987956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).