5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)indol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one

C47H37N3O7 — CID 23817651

IUPAC5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)indol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
SMILESC[C@@H](/C=C/CCO)[C@]1(O)C(=O)N(Cc2ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc2)c2ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc21
InChIInChI=1S/C47H37N3O7/c1-30(12-10-11-27-51)47(55)36-28-33(50-39-16-5-9-20-43(39)57-41-18-7-3-14-35(41)45(50)53)25-26-37(36)48(46(47)54)29-31-21-23-32(24-22-31)49-38-15-4-8-19-42(38)56-40-17-6-2-13-34(40)44(49)52/h2-10,12-26,28,30,51,55H,11,27,29H2,1H3/b12-10+/t30-,47+/m0/s1
InChIKeyYGDHLLLYWAFFNL-YQTNCMNPSA-N
MW755.83 g/mol
LogP9.16
Rot. Bonds8

About 5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)indol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one

5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)indol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one (PubChem CID 23817651) has the molecular formula C47H37N3O7 and a molecular weight of 755.83 g/mol. Its IUPAC name is 5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)indol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)indol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
PubChem CID23817651
Molecular FormulaC47H37N3O7
Molecular Weight755.83 g/mol
Exact Mass755.26
IUPAC Name5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)indol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
SMILESC[C@@H](/C=C/CCO)[C@]1(O)C(=O)N(Cc2ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc2)c2ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc21
InChIInChI=1S/C47H37N3O7/c1-30(12-10-11-27-51)47(55)36-28-33(50-39-16-5-9-20-43(39)57-41-18-7-3-14-35(41)45(50)53)25-26-37(36)48(46(47)54)29-31-21-23-32(24-22-31)49-38-15-4-8-19-42(38)56-40-17-6-2-13-34(40)44(49)52/h2-10,12-26,28,30,51,55H,11,27,29H2,1H3/b12-10+/t30-,47+/m0/s1
InChIKeyYGDHLLLYWAFFNL-YQTNCMNPSA-N
XLogP9.16
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.83
LogP ≤ 59.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)indol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one with MolForge

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Launch Full Analysis

Related Compounds

5-[(3S)-1-benzyl-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-2-oxoindol-5-yl]benzo[b][1,4]benzoxazepin-6-one
CID 23874444
5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
CID 23788808
5-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
CID 23985800
5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]benzo[b][1,4]benzoxazepin-6-one
CID 23957835
1-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]benzo[cd]indol-2-one
CID 23846487
1-[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one
CID 23930082
5-[3-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
CID 23817781
5-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]benzo[b][1,4]benzoxazepin-6-one
CID 23788722
1-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one
CID 23985789
(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-methoxy-2-oxo-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide
CID 23902123
4-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-1,4-benzoxazin-3-one
CID 23957924
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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)indol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)indol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one (CID 23817651) is 5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)indol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)indol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)indol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one is C[C@@H](/C=C/CCO)[C@]1(O)C(=O)N(Cc2ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc2)c2ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc21.
What is the InChIKey of 5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)indol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is YGDHLLLYWAFFNL-YQTNCMNPSA-N. The full InChI is InChI=1S/C47H37N3O7/c1-30(12-10-11-27-51)47(55)36-28-33(50-39-16-5-9-20-43(39)57-41-18-7-3-14-35(41)45(50)53)25-26-37(36)48(46(47)54)29-31-21-23-32(24-22-31)49-38-15-4-8-19-42(38)56-40-17-6-2-13-34(40)44(49)52/h2-10,12-26,28,30,51,55H,11,27,29H2,1H3/b12-10+/t30-,47+/m0/s1.
What are the key properties of 5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)indol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one?
5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)indol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 755.83 g/mol, XLogP of 9.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)indol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 23817651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).