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

C39H36BrN3O6 — CID 23817781

About 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

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 (PubChem CID 23817781) has the molecular formula C39H36BrN3O6 and a molecular weight of 722.64 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 23817781
• Molecular Formula: C39H36BrN3O6
• Molecular Weight: 722.64 g/mol
• Exact Mass: 721.18
• IUPAC Name: 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
• SMILES: C[C@@H](/C=C/CC(=O)N1CCC[C@H]1CO)[C@]1(O)C(=O)N(Cc2cccc(N3C(=O)c4ccccc4Oc4ccccc43)c2)c2ccc(Br)cc21
• InChI: InChI=1S/C39H36BrN3O6/c1-25(9-6-17-36(45)41-20-8-12-29(41)24-44)39(48)31-22-27(40)18-19-32(31)42(38(39)47)23-26-10-7-11-28(21-26)43-33-14-3-5-16-35(33)49-34-15-4-2-13-30(34)37(43)46/h2-7,9-11,13-16,18-19,21-22,25,29,44,48H,8,12,17,20,23-24H2,1H3/b9-6+/t25-,29-,39+/m0/s1
• InChIKey: ZRIFWZVEXGYDAD-BEZNAZHASA-N
• XLogP: 6.83
• TPSA: 110.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.64
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@@H](/C=C/CC(=O)N1CCC[C@H]1CO)[C@]1(O)C(=O)N(Cc2cccc(N3C(=O)c4ccccc4Oc4ccccc43)c2)c2ccc(Br)cc21.

What is the InChIKey of 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?

The InChIKey is ZRIFWZVEXGYDAD-BEZNAZHASA-N. The full InChI is InChI=1S/C39H36BrN3O6/c1-25(9-6-17-36(45)41-20-8-12-29(41)24-44)39(48)31-22-27(40)18-19-32(31)42(38(39)47)23-26-10-7-11-28(21-26)43-33-14-3-5-16-35(33)49-34-15-4-2-13-30(34)37(43)46/h2-7,9-11,13-16,18-19,21-22,25,29,44,48H,8,12,17,20,23-24H2,1H3/b9-6+/t25-,29-,39+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 722.64 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 23817781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).