4-[4-[[(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1,4-benzoxazin-3-one

C39H36ClN5O5 — CID 23846320

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

4-[4-[[(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1,4-benzoxazin-3-one (PubChem CID 23846320) has the molecular formula C39H36ClN5O5 and a molecular weight of 690.20 g/mol. Its IUPAC name is 4-[4-[[(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 4-[4-[[(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1,4-benzoxazin-3-one
• PubChem CID: 23846320
• Molecular Formula: C39H36ClN5O5
• Molecular Weight: 690.20 g/mol
• Exact Mass: 689.24
• IUPAC Name: 4-[4-[[(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1,4-benzoxazin-3-one
• SMILES: C[C@@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@]1(O)C(=O)N(Cc2ccc(N3C(=O)COc4ccccc43)cc2)c2ccc(Cl)cc21
• InChI: InChI=1S/C39H36ClN5O5/c1-26(9-7-8-20-43-23-33(41-42-43)31(24-46)28-10-3-2-4-11-28)39(49)32-21-29(40)16-19-34(32)44(38(39)48)22-27-14-17-30(18-15-27)45-35-12-5-6-13-36(35)50-25-37(45)47/h2-7,9-19,21,23,26,31,46,49H,8,20,22,24-25H2,1H3/b9-7+/t26-,31?,39+/m0/s1
• InChIKey: ASQTXAWUWAGXHM-QPJNIHBISA-N
• XLogP: 6.13
• TPSA: 121.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.20
LogP ≤ 5	6.13
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-[4-[[(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1,4-benzoxazin-3-one?

The IUPAC name of 4-[4-[[(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1,4-benzoxazin-3-one (CID 23846320) is 4-[4-[[(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1,4-benzoxazin-3-one.

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

The canonical SMILES for 4-[4-[[(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1,4-benzoxazin-3-one is C[C@@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@]1(O)C(=O)N(Cc2ccc(N3C(=O)COc4ccccc43)cc2)c2ccc(Cl)cc21.

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

The InChIKey is ASQTXAWUWAGXHM-QPJNIHBISA-N. The full InChI is InChI=1S/C39H36ClN5O5/c1-26(9-7-8-20-43-23-33(41-42-43)31(24-46)28-10-3-2-4-11-28)39(49)32-21-29(40)16-19-34(32)44(38(39)48)22-27-14-17-30(18-15-27)45-35-12-5-6-13-36(35)50-25-37(45)47/h2-7,9-19,21,23,26,31,46,49H,8,20,22,24-25H2,1H3/b9-7+/t26-,31?,39+/m0/s1.

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

4-[4-[[(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1,4-benzoxazin-3-one has a molecular weight of 690.20 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(3R)-5-chloro-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 23846320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).