(3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one

C41H42FN3O6Si — CID 23900406

About (3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one

(3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23900406) has the molecular formula C41H42FN3O6Si and a molecular weight of 719.89 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23900406
• Molecular Formula: C41H42FN3O6Si
• Molecular Weight: 719.89 g/mol
• Exact Mass: 719.28
• IUPAC Name: (3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one
• SMILES: C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@]12C(=O)N(Cc1ccccc1)c1ccc(N3C(=O)COc4ccccc43)cc12
• InChI: InChI=1S/C41H42FN3O6Si/c1-26-39(52(2,3)42)36(21-37(47)43-23-29-14-8-7-13-28(29)19-31(43)24-46)51-41(26)32-20-30(45-34-15-9-10-16-35(34)50-25-38(45)48)17-18-33(32)44(40(41)49)22-27-11-5-4-6-12-27/h4-18,20,26,31,36,39,46H,19,21-25H2,1-3H3/t26-,31-,36+,39-,41+/m0/s1
• InChIKey: UWWIWIRFGBKRFS-ROTDPHRLSA-N
• XLogP: 6.40
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.89
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one (CID 23900406) is (3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one is C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@]12C(=O)N(Cc1ccccc1)c1ccc(N3C(=O)COc4ccccc43)cc12.

What is the InChIKey of (3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one?

The InChIKey is UWWIWIRFGBKRFS-ROTDPHRLSA-N. The full InChI is InChI=1S/C41H42FN3O6Si/c1-26-39(52(2,3)42)36(21-37(47)43-23-29-14-8-7-13-28(29)19-31(43)24-46)51-41(26)32-20-30(45-34-15-9-10-16-35(34)50-25-38(45)48)17-18-33(32)44(40(41)49)22-27-11-5-4-6-12-27/h4-18,20,26,31,36,39,46H,19,21-25H2,1-3H3/t26-,31-,36+,39-,41+/m0/s1.

What are the key properties of (3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one?

(3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 719.89 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23900406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).