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

C43H41N3O8Si — CID 23901419

IUPAC5-[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
SMILESCOc1ccc([Si](C)(C)[C@H]2[C@H](CCO)O[C@@]3(C(=O)N(Cc4cccc(N5C(=O)c6ccccc6Oc6ccccc65)c4)c4ccc([N+](=O)[O-])cc43)[C@@H]2C)cc1
InChIInChI=1S/C43H41N3O8Si/c1-27-40(55(3,4)32-19-17-31(52-2)18-20-32)39(22-23-47)54-43(27)34-25-30(46(50)51)16-21-35(34)44(42(43)49)26-28-10-9-11-29(24-28)45-36-13-6-8-15-38(36)53-37-14-7-5-12-33(37)41(45)48/h5-21,24-25,27,39-40,47H,22-23,26H2,1-4H3/t27-,39+,40-,43+/m1/s1
InChIKeyHRONXHLHVLJNAE-FMSMQXKDSA-N
MW755.90 g/mol
LogP7.83
Rot. Bonds9

About 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

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 (PubChem CID 23901419) has the molecular formula C43H41N3O8Si and a molecular weight of 755.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID23901419
Molecular FormulaC43H41N3O8Si
Molecular Weight755.90 g/mol
Exact Mass755.27
IUPAC Name5-[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
SMILESCOc1ccc([Si](C)(C)[C@H]2[C@H](CCO)O[C@@]3(C(=O)N(Cc4cccc(N5C(=O)c6ccccc6Oc6ccccc65)c4)c4ccc([N+](=O)[O-])cc43)[C@@H]2C)cc1
InChIInChI=1S/C43H41N3O8Si/c1-27-40(55(3,4)32-19-17-31(52-2)18-20-32)39(22-23-47)54-43(27)34-25-30(46(50)51)16-21-35(34)44(42(43)49)26-28-10-9-11-29(24-28)45-36-13-6-8-15-38(36)53-37-14-7-5-12-33(37)41(45)48/h5-21,24-25,27,39-40,47H,22-23,26H2,1-4H3/t27-,39+,40-,43+/m1/s1
InChIKeyHRONXHLHVLJNAE-FMSMQXKDSA-N
XLogP7.83
TPSA131.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.90
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23873175
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
N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxo-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide
CID 23788283
(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23817063
(3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one
CID 23845612
(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23985170
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
(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-[[3-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23844936
N-[4-[[(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]-2-(1H-indol-3-yl)acetamide
CID 23816955
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc([Si](C)(C)[C@H]2[C@H](CCO)O[C@@]3(C(=O)N(Cc4cccc(N5C(=O)c6ccccc6Oc6ccccc65)c4)c4ccc([N+](=O)[O-])cc43)[C@@H]2C)cc1.
What is the InChIKey of 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?
The InChIKey is HRONXHLHVLJNAE-FMSMQXKDSA-N. The full InChI is InChI=1S/C43H41N3O8Si/c1-27-40(55(3,4)32-19-17-31(52-2)18-20-32)39(22-23-47)54-43(27)34-25-30(46(50)51)16-21-35(34)44(42(43)49)26-28-10-9-11-29(24-28)45-36-13-6-8-15-38(36)53-37-14-7-5-12-33(37)41(45)48/h5-21,24-25,27,39-40,47H,22-23,26H2,1-4H3/t27-,39+,40-,43+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 755.90 g/mol, XLogP of 7.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23901419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).