(3R,3'R,4'S,5'R)-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methylspiro[indole-3,2'-oxolane]-2-one

C38H48FN3O6Si — CID 23873177

About (3R,3'R,4'S,5'R)-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methylspiro[indole-3,2'-oxolane]-2-one

(3R,3'R,4'S,5'R)-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23873177) has the molecular formula C38H48FN3O6Si and a molecular weight of 689.90 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'R,4'S,5'R)-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methylspiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23873177
• Molecular Formula: C38H48FN3O6Si
• Molecular Weight: 689.90 g/mol
• Exact Mass: 689.33
• IUPAC Name: (3R,3'R,4'S,5'R)-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methylspiro[indole-3,2'-oxolane]-2-one
• SMILES: CCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1ccc(CN2C(=O)[C@]3(O[C@H](CCO)[C@@H]([Si](C)(C)F)[C@@H]3C)c3ccccc32)cc1
• InChI: InChI=1S/C38H48FN3O6Si/c1-5-47-29-16-17-32-27(22-29)23-31(40-19-8-9-20-43)36(45)42(32)28-14-12-26(13-15-28)24-41-33-11-7-6-10-30(33)38(37(41)46)25(2)35(49(3,4)39)34(48-38)18-21-44/h6-7,10-17,22,25,31,34-35,40,43-44H,5,8-9,18-21,23-24H2,1-4H3/t25-,31?,34+,35-,38+/m0/s1
• InChIKey: LLXLIZXYNQVOLI-DEDONXFFSA-N
• XLogP: 5.74
• TPSA: 111.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.90
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'R,4'S,5'R)-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methylspiro[indole-3,2'-oxolane]-2-one (CID 23873177) is (3R,3'R,4'S,5'R)-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methylspiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3R,3'R,4'S,5'R)-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3R,3'R,4'S,5'R)-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methylspiro[indole-3,2'-oxolane]-2-one is CCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1ccc(CN2C(=O)[C@]3(O[C@H](CCO)[C@@H]([Si](C)(C)F)[C@@H]3C)c3ccccc32)cc1.

What is the InChIKey of (3R,3'R,4'S,5'R)-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The InChIKey is LLXLIZXYNQVOLI-DEDONXFFSA-N. The full InChI is InChI=1S/C38H48FN3O6Si/c1-5-47-29-16-17-32-27(22-29)23-31(40-19-8-9-20-43)36(45)42(32)28-14-12-26(13-15-28)24-41-33-11-7-6-10-30(33)38(37(41)46)25(2)35(49(3,4)39)34(48-38)18-21-44/h6-7,10-17,22,25,31,34-35,40,43-44H,5,8-9,18-21,23-24H2,1-4H3/t25-,31?,34+,35-,38+/m0/s1.

What are the key properties of (3R,3'R,4'S,5'R)-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methylspiro[indole-3,2'-oxolane]-2-one?

(3R,3'R,4'S,5'R)-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 689.90 g/mol, XLogP of 5.74, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,5'R)-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23873177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).