N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide

C49H51FN4O8Si — CID 23901077

About N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide

N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide (PubChem CID 23901077) has the molecular formula C49H51FN4O8Si and a molecular weight of 871.05 g/mol. Its IUPAC name is N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide
• PubChem CID: 23901077
• Molecular Formula: C49H51FN4O8Si
• Molecular Weight: 871.05 g/mol
• Exact Mass: 870.35
• IUPAC Name: N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2cccc(CN3C(=O)[C@@]4(O[C@@H](CC(=O)N5Cc6ccccc6C[C@H]5CO)[C@H]([Si](C)(C)F)[C@H]4C)c4cc(NC(=O)c5ccc(OC)cc5)ccc43)c2)cc1
• InChI: InChI=1S/C49H51FN4O8Si/c1-30-45(63(4,5)50)43(26-44(56)53-28-35-11-7-6-10-34(35)24-38(53)29-55)62-49(30)41-25-37(52-47(58)33-15-20-40(61-3)21-16-33)17-22-42(41)54(48(49)59)27-31-9-8-12-36(23-31)51-46(57)32-13-18-39(60-2)19-14-32/h6-23,25,30,38,43,45,55H,24,26-29H2,1-5H3,(H,51,57)(H,52,58)/t30-,38+,43+,45-,49+/m1/s1
• InChIKey: ZRPVCFIYHWTZAW-YVZMPSCISA-N
• XLogP: 7.87
• TPSA: 146.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.05
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide?

The IUPAC name of N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide (CID 23901077) is N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide?

The canonical SMILES for N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cccc(CN3C(=O)[C@@]4(O[C@@H](CC(=O)N5Cc6ccccc6C[C@H]5CO)[C@H]([Si](C)(C)F)[C@H]4C)c4cc(NC(=O)c5ccc(OC)cc5)ccc43)c2)cc1.

What is the InChIKey of N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide?

The InChIKey is ZRPVCFIYHWTZAW-YVZMPSCISA-N. The full InChI is InChI=1S/C49H51FN4O8Si/c1-30-45(63(4,5)50)43(26-44(56)53-28-35-11-7-6-10-34(35)24-38(53)29-55)62-49(30)41-25-37(52-47(58)33-15-20-40(61-3)21-16-33)17-22-42(41)54(48(49)59)27-31-9-8-12-36(23-31)51-46(57)32-13-18-39(60-2)19-14-32/h6-23,25,30,38,43,45,55H,24,26-29H2,1-5H3,(H,51,57)(H,52,58)/t30-,38+,43+,45-,49+/m1/s1.

What are the key properties of N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide?

N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide has a molecular weight of 871.05 g/mol, XLogP of 7.87, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 23901077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).