N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

C36H49FN2O5Si — CID 23786729

IUPACN-benzyl-2-[(2'R,3R,3'S,4'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
SMILESCOc1ccc2c(c1)[C@@]1(O[C@H](CC(=O)N(CCO)Cc3ccccc3)[C@@H]([Si](C)(C)F)[C@@H]1C)C(=O)N2C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C36H49FN2O5Si/c1-25(2)12-11-13-26(3)18-19-39-31-17-16-29(43-5)22-30(31)36(35(39)42)27(4)34(45(6,7)37)32(44-36)23-33(41)38(20-21-40)24-28-14-9-8-10-15-28/h8-10,12,14-18,22,27,32,34,40H,11,13,19-21,23-24H2,1-7H3/b26-18+/t27-,32+,34-,36+/m0/s1
InChIKeyJJLIQSKLHKRZMZ-XKNQZNPOSA-N
MW636.88 g/mol
LogP6.92
Rot. Bonds13

About N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 23786729) has the molecular formula C36H49FN2O5Si and a molecular weight of 636.88 g/mol. Its IUPAC name is N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2'R,3R,3'S,4'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
PubChem CID23786729
Molecular FormulaC36H49FN2O5Si
Molecular Weight636.88 g/mol
Exact Mass636.34
IUPAC NameN-benzyl-2-[(2'R,3R,3'S,4'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
SMILESCOc1ccc2c(c1)[C@@]1(O[C@H](CC(=O)N(CCO)Cc3ccccc3)[C@@H]([Si](C)(C)F)[C@@H]1C)C(=O)N2C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C36H49FN2O5Si/c1-25(2)12-11-13-26(3)18-19-39-31-17-16-29(43-5)22-30(31)36(35(39)42)27(4)34(45(6,7)37)32(44-36)23-33(41)38(20-21-40)24-28-14-9-8-10-15-28/h8-10,12,14-18,22,27,32,34,40H,11,13,19-21,23-24H2,1-7H3/b26-18+/t27-,32+,34-,36+/m0/s1
InChIKeyJJLIQSKLHKRZMZ-XKNQZNPOSA-N
XLogP6.92
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.88
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide with MolForge

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Related Compounds

N-benzyl-2-[(2'S,3S,3'R,4'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[hydroxy(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23900685
N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(2-oxoazetidin-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23983960
N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide
CID 23872720
N-benzyl-2-[(2'S,3S,3'R,4'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(2-oxopyrrolidin-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23844742
N-benzyl-2-[(2'S,3S,3'R,4'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23844743
N-benzyl-2-[(2'S,3S,3'R,4'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23900668
N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23786731
N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23983973
N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxo-1-phenylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23758017
N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide
CID 23872515
N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-5-methoxy-1,4'-dimethyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23956148
N-benzyl-2-[(2'R,3R,3'S,4'R)-1-benzyl-5-chloro-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23873363

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (CID 23786729) is N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is COc1ccc2c(c1)[C@@]1(O[C@H](CC(=O)N(CCO)Cc3ccccc3)[C@@H]([Si](C)(C)F)[C@@H]1C)C(=O)N2C/C=C(\C)CCC=C(C)C.
What is the InChIKey of N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is JJLIQSKLHKRZMZ-XKNQZNPOSA-N. The full InChI is InChI=1S/C36H49FN2O5Si/c1-25(2)12-11-13-26(3)18-19-39-31-17-16-29(43-5)22-30(31)36(35(39)42)27(4)34(45(6,7)37)32(44-36)23-33(41)38(20-21-40)24-28-14-9-8-10-15-28/h8-10,12,14-18,22,27,32,34,40H,11,13,19-21,23-24H2,1-7H3/b26-18+/t27-,32+,34-,36+/m0/s1.
What are the key properties of N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?
N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 636.88 g/mol, XLogP of 6.92, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 23786729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).