5-[4-[[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one

C43H42N2O6Si — CID 23806798

IUPAC5-[4-[[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
SMILESCOc1ccc([Si](C)(C)[C@@H]2[C@@H](CCO)O[C@]3(C(=O)N(Cc4ccc(N5C(=O)c6ccccc6Oc6ccccc65)cc4)c4ccccc43)[C@H]2C)cc1
InChIInChI=1S/C43H42N2O6Si/c1-28-40(52(3,4)32-23-21-31(49-2)22-24-32)39(25-26-46)51-43(28)34-12-6-7-13-35(34)44(42(43)48)27-29-17-19-30(20-18-29)45-36-14-8-10-16-38(36)50-37-15-9-5-11-33(37)41(45)47/h5-24,28,39-40,46H,25-27H2,1-4H3/t28-,39+,40-,43+/m0/s1
InChIKeyGMAFWWMMSVMFDA-ZSSHPJKDSA-N
MW710.90 g/mol
LogP7.92
Rot. Bonds8

About 5-[4-[[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one

5-[4-[[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one (PubChem CID 23806798) has the molecular formula C43H42N2O6Si and a molecular weight of 710.90 g/mol. Its IUPAC name is 5-[4-[[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name5-[4-[[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
PubChem CID23806798
Molecular FormulaC43H42N2O6Si
Molecular Weight710.90 g/mol
Exact Mass710.28
IUPAC Name5-[4-[[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
SMILESCOc1ccc([Si](C)(C)[C@@H]2[C@@H](CCO)O[C@]3(C(=O)N(Cc4ccc(N5C(=O)c6ccccc6Oc6ccccc65)cc4)c4ccccc43)[C@H]2C)cc1
InChIInChI=1S/C43H42N2O6Si/c1-28-40(52(3,4)32-23-21-31(49-2)22-24-32)39(25-26-46)51-43(28)34-12-6-7-13-35(34)44(42(43)48)27-29-17-19-30(20-18-29)45-36-14-8-10-16-38(36)50-37-15-9-5-11-33(37)41(45)47/h5-24,28,39-40,46H,25-27H2,1-4H3/t28-,39+,40-,43+/m0/s1
InChIKeyGMAFWWMMSVMFDA-ZSSHPJKDSA-N
XLogP7.92
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.90
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[4-[[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one with MolForge

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Related Compounds

5-[3-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
CID 23901419
5-[4-[[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
CID 23786765
(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23788113
(3R,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-1-[(3-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
CID 23786344
N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide
CID 23748684
(3R,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23900020
(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-5-iodo-1-[(4-iodophenyl)methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
CID 23815704
(3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23748643
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
(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23873552
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
(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-1-[[4-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23873509

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 5-[4-[[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one (CID 23806798) is 5-[4-[[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 5-[4-[[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 5-[4-[[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one is COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCO)O[C@]3(C(=O)N(Cc4ccc(N5C(=O)c6ccccc6Oc6ccccc65)cc4)c4ccccc43)[C@H]2C)cc1.
What is the InChIKey of 5-[4-[[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is GMAFWWMMSVMFDA-ZSSHPJKDSA-N. The full InChI is InChI=1S/C43H42N2O6Si/c1-28-40(52(3,4)32-23-21-31(49-2)22-24-32)39(25-26-46)51-43(28)34-12-6-7-13-35(34)44(42(43)48)27-29-17-19-30(20-18-29)45-36-14-8-10-16-38(36)50-37-15-9-5-11-33(37)41(45)47/h5-24,28,39-40,46H,25-27H2,1-4H3/t28-,39+,40-,43+/m0/s1.
What are the key properties of 5-[4-[[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one?
5-[4-[[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 710.90 g/mol, XLogP of 7.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 23806798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).