(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]-3'-methyl-5-nitro-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

C36H39FN4O7Si — CID 23816874

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]-3'-methyl-5-nitro-1-[[4-(2-oxoazetidin-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]-3'-methyl-5-nitro-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23816874) has the molecular formula C36H39FN4O7Si and a molecular weight of 686.81 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]-3'-methyl-5-nitro-1-[[4-(2-oxoazetidin-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]-3'-methyl-5-nitro-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23816874
• Molecular Formula: C36H39FN4O7Si
• Molecular Weight: 686.81 g/mol
• Exact Mass: 686.26
• 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]-3'-methyl-5-nitro-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]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(Cc1ccc(N3CCC3=O)cc1)c1ccc([N+](=O)[O-])cc12
• InChI: InChI=1S/C36H39FN4O7Si/c1-22-34(49(2,3)37)31(18-33(44)39-20-25-7-5-4-6-24(25)16-28(39)21-42)48-36(22)29-17-27(41(46)47)12-13-30(29)40(35(36)45)19-23-8-10-26(11-9-23)38-15-14-32(38)43/h4-13,17,22,28,31,34,42H,14-16,18-21H2,1-3H3/t22-,28-,31+,34-,36+/m0/s1
• InChIKey: AHHFKGISACLICB-NMSKCYMPSA-N
• XLogP: 4.99
• TPSA: 133.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.81
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-3'-methyl-5-nitro-1-[[4-(2-oxoazetidin-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]-3'-methyl-5-nitro-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23816874) 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]-3'-methyl-5-nitro-1-[[4-(2-oxoazetidin-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]-3'-methyl-5-nitro-1-[[4-(2-oxoazetidin-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]-3'-methyl-5-nitro-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]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(Cc1ccc(N3CCC3=O)cc1)c1ccc([N+](=O)[O-])cc12.

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]-3'-methyl-5-nitro-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The InChIKey is AHHFKGISACLICB-NMSKCYMPSA-N. The full InChI is InChI=1S/C36H39FN4O7Si/c1-22-34(49(2,3)37)31(18-33(44)39-20-25-7-5-4-6-24(25)16-28(39)21-42)48-36(22)29-17-27(41(46)47)12-13-30(29)40(35(36)45)19-23-8-10-26(11-9-23)38-15-14-32(38)43/h4-13,17,22,28,31,34,42H,14-16,18-21H2,1-3H3/t22-,28-,31+,34-,36+/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]-3'-methyl-5-nitro-1-[[4-(2-oxoazetidin-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]-3'-methyl-5-nitro-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 686.81 g/mol, XLogP of 4.99, 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]-3'-methyl-5-nitro-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23816874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).