5-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-[[3-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one

C59H51FN6O7Si — CID 23787435

About 5-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-[[3-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one

5-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-[[3-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one (PubChem CID 23787435) has the molecular formula C59H51FN6O7Si and a molecular weight of 1003.18 g/mol. Its IUPAC name is 5-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-[[3-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[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)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-[[3-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one
• PubChem CID: 23787435
• Molecular Formula: C59H51FN6O7Si
• Molecular Weight: 1003.18 g/mol
• Exact Mass: 1002.36
• IUPAC Name: 5-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-[[3-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one
• SMILES: C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCn2cc(C(CO)c3ccccc3)nn2)O[C@]12C(=O)N(Cc1cccc(N3C(=O)c4ccccc4Oc4ccccc43)c1)c1ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc12
• InChI: InChI=1S/C59H51FN6O7Si/c1-37-55(74(2,3)60)54(30-31-63-35-46(61-62-63)44(36-67)39-17-5-4-6-18-39)73-59(37)45-33-41(66-49-23-10-14-27-53(49)72-51-25-12-8-21-43(51)57(66)69)28-29-47(45)64(58(59)70)34-38-16-15-19-40(32-38)65-48-22-9-13-26-52(48)71-50-24-11-7-20-42(50)56(65)68/h4-29,32-33,35,37,44,54-55,67H,30-31,34,36H2,1-3H3/t37-,44?,54+,55-,59+/m0/s1
• InChIKey: PYVSGADQZNNBRN-GPKHCHJFSA-N
• XLogP: 11.98
• TPSA: 139.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.18
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 5-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-[[3-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[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)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-[[3-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one (CID 23787435) is 5-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-[[3-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[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)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-[[3-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[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)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-[[3-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one is C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCn2cc(C(CO)c3ccccc3)nn2)O[C@]12C(=O)N(Cc1cccc(N3C(=O)c4ccccc4Oc4ccccc43)c1)c1ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc12.

What is the InChIKey of 5-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-[[3-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one?

The InChIKey is PYVSGADQZNNBRN-GPKHCHJFSA-N. The full InChI is InChI=1S/C59H51FN6O7Si/c1-37-55(74(2,3)60)54(30-31-63-35-46(61-62-63)44(36-67)39-17-5-4-6-18-39)73-59(37)45-33-41(66-49-23-10-14-27-53(49)72-51-25-12-8-21-43(51)57(66)69)28-29-47(45)64(58(59)70)34-38-16-15-19-40(32-38)65-48-22-9-13-26-52(48)71-50-24-11-7-20-42(50)56(65)68/h4-29,32-33,35,37,44,54-55,67H,30-31,34,36H2,1-3H3/t37-,44?,54+,55-,59+/m0/s1.

What are the key properties of 5-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-[[3-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one?

5-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-[[3-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 1003.18 g/mol, XLogP of 11.98, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-[[3-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 23787435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).