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

C34H35N5O6 — CID 23957924

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

4-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-1,4-benzoxazin-3-one (PubChem CID 23957924) has the molecular formula C34H35N5O6 and a molecular weight of 609.68 g/mol. Its IUPAC name is 4-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 4-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-1,4-benzoxazin-3-one
• PubChem CID: 23957924
• Molecular Formula: C34H35N5O6
• Molecular Weight: 609.68 g/mol
• Exact Mass: 609.26
• IUPAC Name: 4-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-1,4-benzoxazin-3-one
• SMILES: COc1ccc2c(c1)[C@](O)([C@@H](C)/C=C/CCn1cc(CCO)nn1)C(=O)N2Cc1ccc(N2C(=O)COc3ccccc32)cc1
• InChI: InChI=1S/C34H35N5O6/c1-23(7-5-6-17-37-21-25(16-18-40)35-36-37)34(43)28-19-27(44-2)14-15-29(28)38(33(34)42)20-24-10-12-26(13-11-24)39-30-8-3-4-9-31(30)45-22-32(39)41/h3-5,7-15,19,21,23,40,43H,6,16-18,20,22H2,1-2H3/b7-5+/t23-,34+/m0/s1
• InChIKey: YWVYRQOSQSXNSL-JVYPAEHRSA-N
• XLogP: 3.90
• TPSA: 130.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.68
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-1,4-benzoxazin-3-one (CID 23957924) is 4-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-1,4-benzoxazin-3-one.

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

The canonical SMILES for 4-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-1,4-benzoxazin-3-one is COc1ccc2c(c1)[C@](O)([C@@H](C)/C=C/CCn1cc(CCO)nn1)C(=O)N2Cc1ccc(N2C(=O)COc3ccccc32)cc1.

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

The InChIKey is YWVYRQOSQSXNSL-JVYPAEHRSA-N. The full InChI is InChI=1S/C34H35N5O6/c1-23(7-5-6-17-37-21-25(16-18-40)35-36-37)34(43)28-19-27(44-2)14-15-29(28)38(33(34)42)20-24-10-12-26(13-11-24)39-30-8-3-4-9-31(30)45-22-32(39)41/h3-5,7-15,19,21,23,40,43H,6,16-18,20,22H2,1-2H3/b7-5+/t23-,34+/m0/s1.

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

4-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-1,4-benzoxazin-3-one has a molecular weight of 609.68 g/mol, XLogP of 3.90, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 23957924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).