4-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one

C38H35N5O5 — CID 23901921

About 4-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one

4-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one (PubChem CID 23901921) has the molecular formula C38H35N5O5 and a molecular weight of 641.73 g/mol. Its IUPAC name is 4-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 4-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one
• PubChem CID: 23901921
• Molecular Formula: C38H35N5O5
• Molecular Weight: 641.73 g/mol
• Exact Mass: 641.26
• IUPAC Name: 4-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one
• SMILES: C[C@@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@]1(O)C(=O)N(c2ccccc2)c2ccc(N3C(=O)COc4ccccc43)cc21
• InChI: InChI=1S/C38H35N5O5/c1-26(12-10-11-21-41-23-32(39-40-41)30(24-44)27-13-4-2-5-14-27)38(47)31-22-29(42-34-17-8-9-18-35(34)48-25-36(42)45)19-20-33(31)43(37(38)46)28-15-6-3-7-16-28/h2-10,12-20,22-23,26,30,44,47H,11,21,24-25H2,1H3/b12-10+/t26-,30?,38+/m0/s1
• InChIKey: FYKOKUIFAQCCHU-JMVVKISQSA-N
• XLogP: 5.61
• TPSA: 121.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.73
LogP ≤ 5	5.61
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 4-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one?

The IUPAC name of 4-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one (CID 23901921) is 4-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one.

What is the SMILES notation for 4-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one?

The canonical SMILES for 4-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one is C[C@@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@]1(O)C(=O)N(c2ccccc2)c2ccc(N3C(=O)COc4ccccc43)cc21.

What is the InChIKey of 4-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one?

The InChIKey is FYKOKUIFAQCCHU-JMVVKISQSA-N. The full InChI is InChI=1S/C38H35N5O5/c1-26(12-10-11-21-41-23-32(39-40-41)30(24-44)27-13-4-2-5-14-27)38(47)31-22-29(42-34-17-8-9-18-35(34)48-25-36(42)45)19-20-33(31)43(37(38)46)28-15-6-3-7-16-28/h2-10,12-20,22-23,26,30,44,47H,11,21,24-25H2,1H3/b12-10+/t26-,30?,38+/m0/s1.

What are the key properties of 4-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one?

4-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one has a molecular weight of 641.73 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 23901921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).