5-[3-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one

C47H50N4O5Si — CID 23788602

IUPAC5-[3-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
SMILESCOc1ccc([Si](C)(C)[C@@H]2[C@@H](C)[C@@H](CCc3cccc(N4C(=O)c5ccccc5Oc5ccccc54)c3)O[C@H]2CCn2cc(C(CO)c3ccccc3)nn2)cc1
InChIInChI=1S/C47H50N4O5Si/c1-32-42(26-21-33-13-12-16-35(29-33)51-41-18-9-11-20-44(41)56-43-19-10-8-17-38(43)47(51)53)55-45(46(32)57(3,4)37-24-22-36(54-2)23-25-37)27-28-50-30-40(48-49-50)39(31-52)34-14-6-5-7-15-34/h5-20,22-25,29-30,32,39,42,45-46,52H,21,26-28,31H2,1-4H3/t32-,39?,42+,45-,46+/m0/s1
InChIKeyIXXWUQIVEDQCOU-DYBGIJHESA-N
MW779.03 g/mol
LogP8.91
Rot. Bonds13

About 5-[3-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one

5-[3-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one (PubChem CID 23788602) has the molecular formula C47H50N4O5Si and a molecular weight of 779.03 g/mol. Its IUPAC name is 5-[3-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name5-[3-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
PubChem CID23788602
Molecular FormulaC47H50N4O5Si
Molecular Weight779.03 g/mol
Exact Mass778.36
IUPAC Name5-[3-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
SMILESCOc1ccc([Si](C)(C)[C@@H]2[C@@H](C)[C@@H](CCc3cccc(N4C(=O)c5ccccc5Oc5ccccc54)c3)O[C@H]2CCn2cc(C(CO)c3ccccc3)nn2)cc1
InChIInChI=1S/C47H50N4O5Si/c1-32-42(26-21-33-13-12-16-35(29-33)51-41-18-9-11-20-44(41)56-43-19-10-8-17-38(43)47(51)53)55-45(46(32)57(3,4)37-24-22-36(54-2)23-25-37)27-28-50-30-40(48-49-50)39(31-52)34-14-6-5-7-15-34/h5-20,22-25,29-30,32,39,42,45-46,52H,21,26-28,31H2,1-4H3/t32-,39?,42+,45-,46+/m0/s1
InChIKeyIXXWUQIVEDQCOU-DYBGIJHESA-N
XLogP8.91
TPSA98.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.03
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[3-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 5-[3-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one (CID 23788602) is 5-[3-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 5-[3-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 5-[3-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one is COc1ccc([Si](C)(C)[C@@H]2[C@@H](C)[C@@H](CCc3cccc(N4C(=O)c5ccccc5Oc5ccccc54)c3)O[C@H]2CCn2cc(C(CO)c3ccccc3)nn2)cc1.
What is the InChIKey of 5-[3-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is IXXWUQIVEDQCOU-DYBGIJHESA-N. The full InChI is InChI=1S/C47H50N4O5Si/c1-32-42(26-21-33-13-12-16-35(29-33)51-41-18-9-11-20-44(41)56-43-19-10-8-17-38(43)47(51)53)55-45(46(32)57(3,4)37-24-22-36(54-2)23-25-37)27-28-50-30-40(48-49-50)39(31-52)34-14-6-5-7-15-34/h5-20,22-25,29-30,32,39,42,45-46,52H,21,26-28,31H2,1-4H3/t32-,39?,42+,45-,46+/m0/s1.
What are the key properties of 5-[3-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one?
5-[3-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 779.03 g/mol, XLogP of 8.91, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[(2R,3S,4R,5S)-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 23788602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).