5-[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one

C46H45N5O6Si — CID 23928304

About 5-[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one

5-[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one (PubChem CID 23928304) has the molecular formula C46H45N5O6Si and a molecular weight of 791.98 g/mol. Its IUPAC name is 5-[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

• Compound Name: 5-[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one
• PubChem CID: 23928304
• Molecular Formula: C46H45N5O6Si
• Molecular Weight: 791.98 g/mol
• Exact Mass: 791.31
• IUPAC Name: 5-[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one
• SMILES: COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCn3cc(C(CO)c4ccccc4)nn3)O[C@]3(C(=O)Nc4ccc(N5C(=O)c6ccccc6Oc6ccccc65)cc43)[C@H]2C)cc1
• InChI: InChI=1S/C46H45N5O6Si/c1-29-43(58(3,4)33-21-19-32(55-2)20-22-33)42(24-25-50-27-38(48-49-50)35(28-52)30-12-6-5-7-13-30)57-46(29)36-26-31(18-23-37(36)47-45(46)54)51-39-15-9-11-17-41(39)56-40-16-10-8-14-34(40)44(51)53/h5-23,26-27,29,35,42-43,52H,24-25,28H2,1-4H3,(H,47,54)/t29-,35?,42+,43-,46+/m0/s1
• InChIKey: HHFOOYLKMSNRQD-VBMKVRJXSA-N
• XLogP: 7.75
• TPSA: 128.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.98
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one (CID 23928304) is 5-[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one.

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

The canonical SMILES for 5-[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one is COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCn3cc(C(CO)c4ccccc4)nn3)O[C@]3(C(=O)Nc4ccc(N5C(=O)c6ccccc6Oc6ccccc65)cc43)[C@H]2C)cc1.

What is the InChIKey of 5-[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one?

The InChIKey is HHFOOYLKMSNRQD-VBMKVRJXSA-N. The full InChI is InChI=1S/C46H45N5O6Si/c1-29-43(58(3,4)33-21-19-32(55-2)20-22-33)42(24-25-50-27-38(48-49-50)35(28-52)30-12-6-5-7-13-30)57-46(29)36-26-31(18-23-37(36)47-45(46)54)51-39-15-9-11-17-41(39)56-40-16-10-8-14-34(40)44(51)53/h5-23,26-27,29,35,42-43,52H,24-25,28H2,1-4H3,(H,47,54)/t29-,35?,42+,43-,46+/m0/s1.

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

5-[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 791.98 g/mol, XLogP of 7.75, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 23928304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).