N-[(3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide

C40H42FN5O4Si — CID 23901691

About N-[(3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide

N-[(3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide (PubChem CID 23901691) has the molecular formula C40H42FN5O4Si and a molecular weight of 703.89 g/mol. Its IUPAC name is N-[(3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[(3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide
• PubChem CID: 23901691
• Molecular Formula: C40H42FN5O4Si
• Molecular Weight: 703.89 g/mol
• Exact Mass: 703.30
• IUPAC Name: N-[(3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide
• SMILES: C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCn2cc(C(CO)c3ccccc3)nn2)O[C@]12C(=O)N(Cc1ccccc1)c1ccc(NC(=O)c3ccccc3)cc12
• InChI: InChI=1S/C40H42FN5O4Si/c1-27-37(51(2,3)41)36(21-22-45-25-34(43-44-45)32(26-47)29-15-9-5-10-16-29)50-40(27)33-23-31(42-38(48)30-17-11-6-12-18-30)19-20-35(33)46(39(40)49)24-28-13-7-4-8-14-28/h4-20,23,25,27,32,36-37,47H,21-22,24,26H2,1-3H3,(H,42,48)/t27-,32?,36+,37-,40+/m0/s1
• InChIKey: HRGHSMDPYULUMN-GPNGQTSLSA-N
• XLogP: 7.07
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.89
LogP ≤ 5	7.07
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 N-[(3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide?

The IUPAC name of N-[(3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide (CID 23901691) is N-[(3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide.

What is the SMILES notation for N-[(3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide?

The canonical SMILES for N-[(3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide is C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCn2cc(C(CO)c3ccccc3)nn2)O[C@]12C(=O)N(Cc1ccccc1)c1ccc(NC(=O)c3ccccc3)cc12.

What is the InChIKey of N-[(3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide?

The InChIKey is HRGHSMDPYULUMN-GPNGQTSLSA-N. The full InChI is InChI=1S/C40H42FN5O4Si/c1-27-37(51(2,3)41)36(21-22-45-25-34(43-44-45)32(26-47)29-15-9-5-10-16-29)50-40(27)33-23-31(42-38(48)30-17-11-6-12-18-30)19-20-35(33)46(39(40)49)24-28-13-7-4-8-14-28/h4-20,23,25,27,32,36-37,47H,21-22,24,26H2,1-3H3,(H,42,48)/t27-,32?,36+,37-,40+/m0/s1.

What are the key properties of N-[(3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide?

N-[(3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide has a molecular weight of 703.89 g/mol, XLogP of 7.07, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide is sourced from PubChem (CID 23901691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).