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

C32H35FN2O6Si — CID 23956967

IUPAC(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
SMILESCOc1ccc2c(c1)[C@@]1(O[C@H](CCO)[C@@H]([Si](C)(C)F)[C@@H]1C)C(=O)N2Cc1ccc(N2C(=O)COc3ccccc32)cc1
InChIInChI=1S/C32H35FN2O6Si/c1-20-30(42(3,4)33)28(15-16-36)41-32(20)24-17-23(39-2)13-14-25(24)34(31(32)38)18-21-9-11-22(12-10-21)35-26-7-5-6-8-27(26)40-19-29(35)37/h5-14,17,20,28,30,36H,15-16,18-19H2,1-4H3/t20-,28+,30-,32+/m0/s1
InChIKeyHVXOUERLLZOSOQ-FQRCDWCCSA-N
MW590.72 g/mol
LogP5.46
Rot. Bonds7

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

(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23956967) has the molecular formula C32H35FN2O6Si and a molecular weight of 590.72 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-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-hydroxyethyl)-5-methoxy-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
PubChem CID23956967
Molecular FormulaC32H35FN2O6Si
Molecular Weight590.72 g/mol
Exact Mass590.22
IUPAC Name(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
SMILESCOc1ccc2c(c1)[C@@]1(O[C@H](CCO)[C@@H]([Si](C)(C)F)[C@@H]1C)C(=O)N2Cc1ccc(N2C(=O)COc3ccccc32)cc1
InChIInChI=1S/C32H35FN2O6Si/c1-20-30(42(3,4)33)28(15-16-36)41-32(20)24-17-23(39-2)13-14-25(24)34(31(32)38)18-21-9-11-22(12-10-21)35-26-7-5-6-8-27(26)40-19-29(35)37/h5-14,17,20,28,30,36H,15-16,18-19H2,1-4H3/t20-,28+,30-,32+/m0/s1
InChIKeyHVXOUERLLZOSOQ-FQRCDWCCSA-N
XLogP5.46
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-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-hydroxyethyl)-5-methoxy-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23956967) is (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-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-hydroxyethyl)-5-methoxy-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-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-hydroxyethyl)-5-methoxy-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is COc1ccc2c(c1)[C@@]1(O[C@H](CCO)[C@@H]([Si](C)(C)F)[C@@H]1C)C(=O)N2Cc1ccc(N2C(=O)COc3ccccc32)cc1.
What is the InChIKey of (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
The InChIKey is HVXOUERLLZOSOQ-FQRCDWCCSA-N. The full InChI is InChI=1S/C32H35FN2O6Si/c1-20-30(42(3,4)33)28(15-16-36)41-32(20)24-17-23(39-2)13-14-25(24)34(31(32)38)18-21-9-11-22(12-10-21)35-26-7-5-6-8-27(26)40-19-29(35)37/h5-14,17,20,28,30,36H,15-16,18-19H2,1-4H3/t20-,28+,30-,32+/m0/s1.
What are the key properties of (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 590.72 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-hydroxyethyl)-5-methoxy-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23956967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).