(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one

C35H38FN5O5Si — CID 23815799

About (3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one

(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23815799) has the molecular formula C35H38FN5O5Si and a molecular weight of 655.80 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23815799
• Molecular Formula: C35H38FN5O5Si
• Molecular Weight: 655.80 g/mol
• Exact Mass: 655.26
• IUPAC Name: (3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one
• SMILES: C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCn2cc(CCO)nn2)O[C@@]12C(=O)N(Cc1ccccc1)c1ccc(N3C(=O)COc4ccccc43)cc12
• InChI: InChI=1S/C35H38FN5O5Si/c1-23-33(47(2,3)36)31(15-17-39-21-25(16-18-42)37-38-39)46-35(23)27-19-26(41-29-11-7-8-12-30(29)45-22-32(41)43)13-14-28(27)40(34(35)44)20-24-9-5-4-6-10-24/h4-14,19,21,23,31,33,42H,15-18,20,22H2,1-3H3/t23-,31+,33-,35+/m1/s1
• InChIKey: IKFGLHNCVZRLEO-FECIINAGSA-N
• XLogP: 5.28
• TPSA: 110.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.80
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
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 (3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one (CID 23815799) is (3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one is C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCn2cc(CCO)nn2)O[C@@]12C(=O)N(Cc1ccccc1)c1ccc(N3C(=O)COc4ccccc43)cc12.

What is the InChIKey of (3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one?

The InChIKey is IKFGLHNCVZRLEO-FECIINAGSA-N. The full InChI is InChI=1S/C35H38FN5O5Si/c1-23-33(47(2,3)36)31(15-17-39-21-25(16-18-42)37-38-39)46-35(23)27-19-26(41-29-11-7-8-12-30(29)45-22-32(41)43)13-14-28(27)40(34(35)44)20-24-9-5-4-6-10-24/h4-14,19,21,23,31,33,42H,15-18,20,22H2,1-3H3/t23-,31+,33-,35+/m1/s1.

What are the key properties of (3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one?

(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 655.80 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23815799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).