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

C35H40FN3O6Si — CID 23844398

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

(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23844398) has the molecular formula C35H40FN3O6Si and a molecular weight of 645.80 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23844398
• Molecular Formula: C35H40FN3O6Si
• Molecular Weight: 645.80 g/mol
• Exact Mass: 645.27
• IUPAC Name: (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
• SMILES: C=CCN1C(=O)[C@]2(O[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@@H]([Si](C)(C)F)[C@@H]2C)c2cc(-n3cccc(OC)c3=O)ccc21
• InChI: InChI=1S/C35H40FN3O6Si/c1-6-15-38-28-14-13-25(37-16-9-12-29(44-3)33(37)42)18-27(28)35(34(38)43)22(2)32(46(4,5)36)30(45-35)19-31(41)39-20-24-11-8-7-10-23(24)17-26(39)21-40/h6-14,16,18,22,26,30,32,40H,1,15,17,19-21H2,2-5H3/t22-,26-,30+,32-,35+/m0/s1
• InChIKey: ROEOSHBCZUHXQP-UCMBGZPYSA-N
• XLogP: 4.49
• TPSA: 101.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.80
LogP ≤ 5	4.49
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'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (CID 23844398) is (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one.

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

The canonical SMILES for (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is C=CCN1C(=O)[C@]2(O[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@@H]([Si](C)(C)F)[C@@H]2C)c2cc(-n3cccc(OC)c3=O)ccc21.

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

The InChIKey is ROEOSHBCZUHXQP-UCMBGZPYSA-N. The full InChI is InChI=1S/C35H40FN3O6Si/c1-6-15-38-28-14-13-25(37-16-9-12-29(44-3)33(37)42)18-27(28)35(34(38)43)22(2)32(46(4,5)36)30(45-35)19-31(41)39-20-24-11-8-7-10-23(24)17-26(39)21-40/h6-14,16,18,22,26,30,32,40H,1,15,17,19-21H2,2-5H3/t22-,26-,30+,32-,35+/m0/s1.

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

(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 645.80 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23844398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).