N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-5-(N-formylanilino)-4'-methyl-2-oxo-1-phenylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

C38H40FN3O5Si — CID 23956454

IUPACN-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-5-(N-formylanilino)-4'-methyl-2-oxo-1-phenylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
SMILESC[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@]12C(=O)N(c1ccccc1)c1ccc(N(C=O)c3ccccc3)cc12
InChIInChI=1S/C38H40FN3O5Si/c1-27-36(48(2,3)39)34(24-35(45)40(21-22-43)25-28-13-7-4-8-14-28)47-38(27)32-23-31(41(26-44)29-15-9-5-10-16-29)19-20-33(32)42(37(38)46)30-17-11-6-12-18-30/h4-20,23,26-27,34,36,43H,21-22,24-25H2,1-3H3/t27-,34+,36-,38+/m1/s1
InChIKeyXUPHMAQRTDSVPT-LPKBYQFISA-N
MW665.84 g/mol
LogP6.85
Rot. Bonds11

About N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-5-(N-formylanilino)-4'-methyl-2-oxo-1-phenylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-5-(N-formylanilino)-4'-methyl-2-oxo-1-phenylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 23956454) has the molecular formula C38H40FN3O5Si and a molecular weight of 665.84 g/mol. Its IUPAC name is N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-5-(N-formylanilino)-4'-methyl-2-oxo-1-phenylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-5-(N-formylanilino)-4'-methyl-2-oxo-1-phenylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
PubChem CID23956454
Molecular FormulaC38H40FN3O5Si
Molecular Weight665.84 g/mol
Exact Mass665.27
IUPAC NameN-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-5-(N-formylanilino)-4'-methyl-2-oxo-1-phenylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
SMILESC[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@]12C(=O)N(c1ccccc1)c1ccc(N(C=O)c3ccccc3)cc12
InChIInChI=1S/C38H40FN3O5Si/c1-27-36(48(2,3)39)34(24-35(45)40(21-22-43)25-28-13-7-4-8-14-28)47-38(27)32-23-31(41(26-44)29-15-9-5-10-16-29)19-20-33(32)42(37(38)46)30-17-11-6-12-18-30/h4-20,23,26-27,34,36,43H,21-22,24-25H2,1-3H3/t27-,34+,36-,38+/m1/s1
InChIKeyXUPHMAQRTDSVPT-LPKBYQFISA-N
XLogP6.85
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.84
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[(2'R,3R,3'S,4'R)-5-(N-formylanilino)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-phenylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23900303
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-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)-1-phenylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23956142
N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-phenylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23757499
N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[fluoro(dimethyl)silyl]-5-iodo-1,4'-dimethyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23956138
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
N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[[4-(N-formylanilino)phenyl]methyl]-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23901314
N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23956260
N-[(3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide
CID 23873836
4-amino-N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide
CID 23956139
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
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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-5-(N-formylanilino)-4'-methyl-2-oxo-1-phenylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-5-(N-formylanilino)-4'-methyl-2-oxo-1-phenylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (CID 23956454) is N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-5-(N-formylanilino)-4'-methyl-2-oxo-1-phenylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-5-(N-formylanilino)-4'-methyl-2-oxo-1-phenylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-5-(N-formylanilino)-4'-methyl-2-oxo-1-phenylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@]12C(=O)N(c1ccccc1)c1ccc(N(C=O)c3ccccc3)cc12.
What is the InChIKey of N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-5-(N-formylanilino)-4'-methyl-2-oxo-1-phenylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is XUPHMAQRTDSVPT-LPKBYQFISA-N. The full InChI is InChI=1S/C38H40FN3O5Si/c1-27-36(48(2,3)39)34(24-35(45)40(21-22-43)25-28-13-7-4-8-14-28)47-38(27)32-23-31(41(26-44)29-15-9-5-10-16-29)19-20-33(32)42(37(38)46)30-17-11-6-12-18-30/h4-20,23,26-27,34,36,43H,21-22,24-25H2,1-3H3/t27-,34+,36-,38+/m1/s1.
What are the key properties of N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-5-(N-formylanilino)-4'-methyl-2-oxo-1-phenylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?
N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-5-(N-formylanilino)-4'-methyl-2-oxo-1-phenylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 665.84 g/mol, XLogP of 6.85, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-5-(N-formylanilino)-4'-methyl-2-oxo-1-phenylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 23956454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).