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

C34H30N2O5 — CID 23874444

About 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

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 (PubChem CID 23874444) has the molecular formula C34H30N2O5 and a molecular weight of 546.62 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 23874444
• Molecular Formula: C34H30N2O5
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.22
• IUPAC Name: 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
• SMILES: C[C@H](/C=C/CCO)[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc21
• InChI: InChI=1S/C34H30N2O5/c1-23(11-9-10-20-37)34(40)27-21-25(18-19-28(27)35(33(34)39)22-24-12-3-2-4-13-24)36-29-15-6-8-17-31(29)41-30-16-7-5-14-26(30)32(36)38/h2-9,11-19,21,23,37,40H,10,20,22H2,1H3/b11-9+/t23-,34+/m1/s1
• InChIKey: DCJZNTMXPUQBBB-KCLHDKDUSA-N
• XLogP: 6.08
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@H](/C=C/CCO)[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc21.

What is the InChIKey of 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?

The InChIKey is DCJZNTMXPUQBBB-KCLHDKDUSA-N. The full InChI is InChI=1S/C34H30N2O5/c1-23(11-9-10-20-37)34(40)27-21-25(18-19-28(27)35(33(34)39)22-24-12-3-2-4-13-24)36-29-15-6-8-17-31(29)41-30-16-7-5-14-26(30)32(36)38/h2-9,11-19,21,23,37,40H,10,20,22H2,1H3/b11-9+/t23-,34+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 546.62 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 23874444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).