5-[3-[[(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]benzo[b][1,4]benzoxazepin-6-one

C39H37N5O6 — CID 23985800

IUPAC5-[3-[[(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]benzo[b][1,4]benzoxazepin-6-one
SMILESCOc1ccc2c(c1)[C@](O)([C@@H](C)/C=C/CCn1cc(CCO)nn1)C(=O)N2Cc1cccc(N2C(=O)c3ccccc3Oc3ccccc32)c1
InChIInChI=1S/C39H37N5O6/c1-26(10-7-8-20-42-25-28(19-21-45)40-41-42)39(48)32-23-30(49-2)17-18-33(32)43(38(39)47)24-27-11-9-12-29(22-27)44-34-14-4-6-16-36(34)50-35-15-5-3-13-31(35)37(44)46/h3-7,9-18,22-23,25-26,45,48H,8,19-21,24H2,1-2H3/b10-7+/t26-,39+/m0/s1
InChIKeyQQGJFMVXFCAWKQ-WYRJQTOISA-N
MW671.75 g/mol
LogP5.92
Rot. Bonds11

About 5-[3-[[(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]benzo[b][1,4]benzoxazepin-6-one

5-[3-[[(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]benzo[b][1,4]benzoxazepin-6-one (PubChem CID 23985800) has the molecular formula C39H37N5O6 and a molecular weight of 671.75 g/mol. Its IUPAC name is 5-[3-[[(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]benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name5-[3-[[(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]benzo[b][1,4]benzoxazepin-6-one
PubChem CID23985800
Molecular FormulaC39H37N5O6
Molecular Weight671.75 g/mol
Exact Mass671.27
IUPAC Name5-[3-[[(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]benzo[b][1,4]benzoxazepin-6-one
SMILESCOc1ccc2c(c1)[C@](O)([C@@H](C)/C=C/CCn1cc(CCO)nn1)C(=O)N2Cc1cccc(N2C(=O)c3ccccc3Oc3ccccc32)c1
InChIInChI=1S/C39H37N5O6/c1-26(10-7-8-20-42-25-28(19-21-45)40-41-42)39(48)32-23-30(49-2)17-18-33(32)43(38(39)47)24-27-11-9-12-29(22-27)44-34-14-4-6-16-36(34)50-35-15-5-3-13-31(35)37(44)46/h3-7,9-18,22-23,25-26,45,48H,8,19-21,24H2,1-2H3/b10-7+/t26-,39+/m0/s1
InChIKeyQQGJFMVXFCAWKQ-WYRJQTOISA-N
XLogP5.92
TPSA130.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.75
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(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]benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 5-[3-[[(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]benzo[b][1,4]benzoxazepin-6-one (CID 23985800) is 5-[3-[[(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]benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 5-[3-[[(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]benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 5-[3-[[(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]benzo[b][1,4]benzoxazepin-6-one is COc1ccc2c(c1)[C@](O)([C@@H](C)/C=C/CCn1cc(CCO)nn1)C(=O)N2Cc1cccc(N2C(=O)c3ccccc3Oc3ccccc32)c1.
What is the InChIKey of 5-[3-[[(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]benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is QQGJFMVXFCAWKQ-WYRJQTOISA-N. The full InChI is InChI=1S/C39H37N5O6/c1-26(10-7-8-20-42-25-28(19-21-45)40-41-42)39(48)32-23-30(49-2)17-18-33(32)43(38(39)47)24-27-11-9-12-29(22-27)44-34-14-4-6-16-36(34)50-35-15-5-3-13-31(35)37(44)46/h3-7,9-18,22-23,25-26,45,48H,8,19-21,24H2,1-2H3/b10-7+/t26-,39+/m0/s1.
What are the key properties of 5-[3-[[(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]benzo[b][1,4]benzoxazepin-6-one?
5-[3-[[(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]benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 671.75 g/mol, XLogP of 5.92, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(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]benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 23985800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).