5-[4-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one

C47H50N4O5Si — CID 23957698

About 5-[4-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one

5-[4-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one (PubChem CID 23957698) has the molecular formula C47H50N4O5Si and a molecular weight of 779.03 g/mol. Its IUPAC name is 5-[4-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

• Compound Name: 5-[4-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
• PubChem CID: 23957698
• Molecular Formula: C47H50N4O5Si
• Molecular Weight: 779.03 g/mol
• Exact Mass: 778.36
• IUPAC Name: 5-[4-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
• SMILES: COc1ccc([Si](C)(C)[C@@H]2[C@@H](C)[C@@H](CCc3ccc(N4C(=O)c5ccccc5Oc5ccccc54)cc3)O[C@H]2CCn2cc(C(CO)c3ccccc3)nn2)cc1
• InChI: InChI=1S/C47H50N4O5Si/c1-32-42(27-20-33-18-21-35(22-19-33)51-41-15-9-11-17-44(41)56-43-16-10-8-14-38(43)47(51)53)55-45(46(32)57(3,4)37-25-23-36(54-2)24-26-37)28-29-50-30-40(48-49-50)39(31-52)34-12-6-5-7-13-34/h5-19,21-26,30,32,39,42,45-46,52H,20,27-29,31H2,1-4H3/t32-,39?,42+,45-,46+/m0/s1
• InChIKey: DICWCDMBNCAFHP-DYBGIJHESA-N
• XLogP: 8.91
• TPSA: 98.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.03
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one?

The IUPAC name of 5-[4-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one (CID 23957698) is 5-[4-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one.

What is the SMILES notation for 5-[4-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one?

The canonical SMILES for 5-[4-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one is COc1ccc([Si](C)(C)[C@@H]2[C@@H](C)[C@@H](CCc3ccc(N4C(=O)c5ccccc5Oc5ccccc54)cc3)O[C@H]2CCn2cc(C(CO)c3ccccc3)nn2)cc1.

What is the InChIKey of 5-[4-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one?

The InChIKey is DICWCDMBNCAFHP-DYBGIJHESA-N. The full InChI is InChI=1S/C47H50N4O5Si/c1-32-42(27-20-33-18-21-35(22-19-33)51-41-15-9-11-17-44(41)56-43-16-10-8-14-38(43)47(51)53)55-45(46(32)57(3,4)37-25-23-36(54-2)24-26-37)28-29-50-30-40(48-49-50)39(31-52)34-12-6-5-7-13-34/h5-19,21-26,30,32,39,42,45-46,52H,20,27-29,31H2,1-4H3/t32-,39?,42+,45-,46+/m0/s1.

What are the key properties of 5-[4-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one?

5-[4-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 779.03 g/mol, XLogP of 8.91, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 23957698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).