5-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one

C56H61N3O7Si — CID 23872410

About 5-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one

5-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one (PubChem CID 23872410) has the molecular formula C56H61N3O7Si and a molecular weight of 916.20 g/mol. Its IUPAC name is 5-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[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)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one
• PubChem CID: 23872410
• Molecular Formula: C56H61N3O7Si
• Molecular Weight: 916.20 g/mol
• Exact Mass: 915.43
• IUPAC Name: 5-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one
• SMILES: COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)O[C@]3(C(=O)N(C/C=C(\C)CCC=C(C)C)c4ccc(N5C(=O)c6ccccc6Oc6ccccc65)cc43)[C@H]2C)cc1
• InChI: InChI=1S/C56H61N3O7Si/c1-36(2)15-14-16-37(3)29-30-57-47-28-23-41(59-48-20-11-13-22-50(48)65-49-21-12-10-19-45(49)54(59)62)32-46(47)56(55(57)63)38(4)53(67(6,7)44-26-24-43(64-5)25-27-44)51(66-56)33-52(61)58-34-40-18-9-8-17-39(40)31-42(58)35-60/h8-13,15,17-29,32,38,42,51,53,60H,14,16,30-31,33-35H2,1-7H3/b37-29+/t38-,42-,51+,53-,56+/m0/s1
• InChIKey: QKIFFYNHFYJKKK-NCWQMDFASA-N
• XLogP: 10.37
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.20
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[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)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one (CID 23872410) is 5-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[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)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[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)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one is COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)O[C@]3(C(=O)N(C/C=C(\C)CCC=C(C)C)c4ccc(N5C(=O)c6ccccc6Oc6ccccc65)cc43)[C@H]2C)cc1.

What is the InChIKey of 5-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one?

The InChIKey is QKIFFYNHFYJKKK-NCWQMDFASA-N. The full InChI is InChI=1S/C56H61N3O7Si/c1-36(2)15-14-16-37(3)29-30-57-47-28-23-41(59-48-20-11-13-22-50(48)65-49-21-12-10-19-45(49)54(59)62)32-46(47)56(55(57)63)38(4)53(67(6,7)44-26-24-43(64-5)25-27-44)51(66-56)33-52(61)58-34-40-18-9-8-17-39(40)31-42(58)35-60/h8-13,15,17-29,32,38,42,51,53,60H,14,16,30-31,33-35H2,1-7H3/b37-29+/t38-,42-,51+,53-,56+/m0/s1.

What are the key properties of 5-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one?

5-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 916.20 g/mol, XLogP of 10.37, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 23872410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).