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

C44H42FN3O6Si — CID 23956142

IUPACN-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
SMILESC[C@H]1[C@H]([Si](C)(C)F)[C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@]12C(=O)N(c1ccccc1)c1ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc12
InChIInChI=1S/C44H42FN3O6Si/c1-29-41(55(2,3)45)39(27-40(50)46(24-25-49)28-30-14-6-4-7-15-30)54-44(29)34-26-32(22-23-35(34)48(43(44)52)31-16-8-5-9-17-31)47-36-19-11-13-21-38(36)53-37-20-12-10-18-33(37)42(47)51/h4-23,26,29,39,41,49H,24-25,27-28H2,1-3H3/t29-,39+,41-,44+/m0/s1
InChIKeyKWKTYODCUIYQFW-CZOQNXNWSA-N
MW755.92 g/mol
LogP8.64
Rot. Bonds9

About 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

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 (PubChem CID 23956142) has the molecular formula C44H42FN3O6Si and a molecular weight of 755.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID23956142
Molecular FormulaC44H42FN3O6Si
Molecular Weight755.92 g/mol
Exact Mass755.28
IUPAC NameN-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
SMILESC[C@H]1[C@H]([Si](C)(C)F)[C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@]12C(=O)N(c1ccccc1)c1ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc12
InChIInChI=1S/C44H42FN3O6Si/c1-29-41(55(2,3)45)39(27-40(50)46(24-25-49)28-30-14-6-4-7-15-30)54-44(29)34-26-32(22-23-35(34)48(43(44)52)31-16-8-5-9-17-31)47-36-19-11-13-21-38(36)53-37-20-12-10-18-33(37)42(47)51/h4-23,26,29,39,41,49H,24-25,27-28H2,1-3H3/t29-,39+,41-,44+/m0/s1
InChIKeyKWKTYODCUIYQFW-CZOQNXNWSA-N
XLogP8.64
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.92
LogP ≤ 58.64
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'}

Analyze 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 with MolForge

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Related Compounds

N-benzyl-2-[(2'S,3S,3'R,4'S)-5-bromo-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-1-[[3-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23845728
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'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'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
N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-1,4'-dimethyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,5'-oxolane]-2'-yl]acetamide
CID 23872364
N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxo-1-[[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23845430
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'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-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide
CID 23873961
N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[3-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23873356
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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(N3C(=O)c4ccccc4Oc4ccccc43)cc12.
What is the InChIKey of 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?
The InChIKey is KWKTYODCUIYQFW-CZOQNXNWSA-N. The full InChI is InChI=1S/C44H42FN3O6Si/c1-29-41(55(2,3)45)39(27-40(50)46(24-25-49)28-30-14-6-4-7-15-30)54-44(29)34-26-32(22-23-35(34)48(43(44)52)31-16-8-5-9-17-31)47-36-19-11-13-21-38(36)53-37-20-12-10-18-33(37)42(47)51/h4-23,26,29,39,41,49H,24-25,27-28H2,1-3H3/t29-,39+,41-,44+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 755.92 g/mol, XLogP of 8.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23956142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).