N-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide

C39H43FN2O5Si — CID 23873961

About N-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide

N-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 23873961) has the molecular formula C39H43FN2O5Si and a molecular weight of 666.87 g/mol. Its IUPAC name is N-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide
• PubChem CID: 23873961
• Molecular Formula: C39H43FN2O5Si
• Molecular Weight: 666.87 g/mol
• Exact Mass: 666.29
• IUPAC Name: N-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide
• SMILES: C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@H]1CCc1ccc(N2C(=O)c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/C39H43FN2O5Si/c1-27-33(46-36(38(27)48(2,3)40)25-37(44)41(23-24-43)26-29-11-5-4-6-12-29)22-19-28-17-20-30(21-18-28)42-32-14-8-10-16-35(32)47-34-15-9-7-13-31(34)39(42)45/h4-18,20-21,27,33,36,38,43H,19,22-26H2,1-3H3/t27-,33+,36-,38+/m1/s1
• InChIKey: LCKMXSBCLXDCCH-XBFOOJMDSA-N
• XLogP: 8.06
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.87
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide?

The IUPAC name of N-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide (CID 23873961) is N-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide.

What is the SMILES notation for N-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide?

The canonical SMILES for N-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide is C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@H]1CCc1ccc(N2C(=O)c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of N-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide?

The InChIKey is LCKMXSBCLXDCCH-XBFOOJMDSA-N. The full InChI is InChI=1S/C39H43FN2O5Si/c1-27-33(46-36(38(27)48(2,3)40)25-37(44)41(23-24-43)26-29-11-5-4-6-12-29)22-19-28-17-20-30(21-18-28)42-32-14-8-10-16-35(32)47-34-15-9-7-13-31(34)39(42)45/h4-18,20-21,27,33,36,38,43H,19,22-26H2,1-3H3/t27-,33+,36-,38+/m1/s1.

What are the key properties of N-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide?

N-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 666.87 g/mol, XLogP of 8.06, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 23873961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).