(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-methoxy-3'-methyl-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

C38H45FN4O6Si — CID 23788035

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-methoxy-3'-methyl-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[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-methoxy-3'-methyl-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23788035) has the molecular formula C38H45FN4O6Si and a molecular weight of 700.88 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-methoxy-3'-methyl-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[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-methoxy-3'-methyl-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23788035
• Molecular Formula: C38H45FN4O6Si
• Molecular Weight: 700.88 g/mol
• Exact Mass: 700.31
• 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-methoxy-3'-methyl-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• SMILES: COc1ccc2c(c1)[C@@]1(O[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@@H]([Si](C)(C)F)[C@@H]1C)C(=O)N2Cc1ccc(N2CCNCC2=O)cc1
• InChI: InChI=1S/C38H45FN4O6Si/c1-24-36(50(3,4)39)33(19-34(45)42-22-27-8-6-5-7-26(27)17-29(42)23-44)49-38(24)31-18-30(48-2)13-14-32(31)43(37(38)47)21-25-9-11-28(12-10-25)41-16-15-40-20-35(41)46/h5-14,18,24,29,33,36,40,44H,15-17,19-23H2,1-4H3/t24-,29-,33+,36-,38+/m0/s1
• InChIKey: BLPHOFWROKDLJH-IPUONJPVSA-N
• XLogP: 4.29
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.88
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-3'-methyl-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[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-methoxy-3'-methyl-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23788035) 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-methoxy-3'-methyl-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[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-methoxy-3'-methyl-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[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-methoxy-3'-methyl-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is COc1ccc2c(c1)[C@@]1(O[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@@H]([Si](C)(C)F)[C@@H]1C)C(=O)N2Cc1ccc(N2CCNCC2=O)cc1.

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-methoxy-3'-methyl-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The InChIKey is BLPHOFWROKDLJH-IPUONJPVSA-N. The full InChI is InChI=1S/C38H45FN4O6Si/c1-24-36(50(3,4)39)33(19-34(45)42-22-27-8-6-5-7-26(27)17-29(42)23-44)49-38(24)31-18-30(48-2)13-14-32(31)43(37(38)47)21-25-9-11-28(12-10-25)41-16-15-40-20-35(41)46/h5-14,18,24,29,33,36,40,44H,15-17,19-23H2,1-4H3/t24-,29-,33+,36-,38+/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-methoxy-3'-methyl-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[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-methoxy-3'-methyl-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 700.88 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 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-methoxy-3'-methyl-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23788035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).