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

C47H49N5O5 — CID 23788722

About 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

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 (PubChem CID 23788722) has the molecular formula C47H49N5O5 and a molecular weight of 763.94 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 23788722
• Molecular Formula: C47H49N5O5
• Molecular Weight: 763.94 g/mol
• Exact Mass: 763.37
• IUPAC Name: 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
• SMILES: CC(C)=CCC/C(C)=C/CN1C(=O)[C@](O)([C@H](C)/C=C/CCn2cc(C(CO)c3ccccc3)nn2)c2cc(N3C(=O)c4ccccc4Oc4ccccc43)ccc21
• InChI: InChI=1S/C47H49N5O5/c1-32(2)15-14-16-33(3)26-28-51-41-25-24-36(52-42-21-9-11-23-44(42)57-43-22-10-8-20-37(43)45(52)54)29-39(41)47(56,46(51)55)34(4)17-12-13-27-50-30-40(48-49-50)38(31-53)35-18-6-5-7-19-35/h5-12,15,17-26,29-30,34,38,53,56H,13-14,16,27-28,31H2,1-4H3/b17-12+,33-26+/t34-,38?,47+/m1/s1
• InChIKey: KKYVSTAPWBJDOI-NEFIBPQXSA-N
• XLogP: 9.00
• TPSA: 121.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.94
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)=CCC/C(C)=C/CN1C(=O)[C@](O)([C@H](C)/C=C/CCn2cc(C(CO)c3ccccc3)nn2)c2cc(N3C(=O)c4ccccc4Oc4ccccc43)ccc21.

What is the InChIKey of 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?

The InChIKey is KKYVSTAPWBJDOI-NEFIBPQXSA-N. The full InChI is InChI=1S/C47H49N5O5/c1-32(2)15-14-16-33(3)26-28-51-41-25-24-36(52-42-21-9-11-23-44(42)57-43-22-10-8-20-37(43)45(52)54)29-39(41)47(56,46(51)55)34(4)17-12-13-27-50-30-40(48-49-50)38(31-53)35-18-6-5-7-19-35/h5-12,15,17-26,29-30,34,38,53,56H,13-14,16,27-28,31H2,1-4H3/b17-12+,33-26+/t34-,38?,47+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 763.94 g/mol, XLogP of 9.00, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 23788722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).