5-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1H-indol-5-yl]benzo[b][1,4]benzoxazepin-6-one

C31H29N5O5 — CID 23846090

IUPAC5-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1H-indol-5-yl]benzo[b][1,4]benzoxazepin-6-one
SMILESC[C@@H](/C=C/CCn1cc(CCO)nn1)[C@]1(O)C(=O)Nc2ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc21
InChIInChI=1S/C31H29N5O5/c1-20(8-6-7-16-35-19-21(15-17-37)33-34-35)31(40)24-18-22(13-14-25(24)32-30(31)39)36-26-10-3-5-12-28(26)41-27-11-4-2-9-23(27)29(36)38/h2-6,8-14,18-20,37,40H,7,15-17H2,1H3,(H,32,39)/b8-6+/t20-,31+/m0/s1
InChIKeyGZIOTCYHHAIIEE-NJGUUZPZSA-N
MW551.60 g/mol
LogP4.32
Rot. Bonds8

About 5-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1H-indol-5-yl]benzo[b][1,4]benzoxazepin-6-one

5-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1H-indol-5-yl]benzo[b][1,4]benzoxazepin-6-one (PubChem CID 23846090) has the molecular formula C31H29N5O5 and a molecular weight of 551.60 g/mol. Its IUPAC name is 5-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1H-indol-5-yl]benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name5-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1H-indol-5-yl]benzo[b][1,4]benzoxazepin-6-one
PubChem CID23846090
Molecular FormulaC31H29N5O5
Molecular Weight551.60 g/mol
Exact Mass551.22
IUPAC Name5-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1H-indol-5-yl]benzo[b][1,4]benzoxazepin-6-one
SMILESC[C@@H](/C=C/CCn1cc(CCO)nn1)[C@]1(O)C(=O)Nc2ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc21
InChIInChI=1S/C31H29N5O5/c1-20(8-6-7-16-35-19-21(15-17-37)33-34-35)31(40)24-18-22(13-14-25(24)32-30(31)39)36-26-10-3-5-12-28(26)41-27-11-4-2-9-23(27)29(36)38/h2-6,8-14,18-20,37,40H,7,15-17H2,1H3,(H,32,39)/b8-6+/t20-,31+/m0/s1
InChIKeyGZIOTCYHHAIIEE-NJGUUZPZSA-N
XLogP4.32
TPSA129.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1H-indol-5-yl]benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 5-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1H-indol-5-yl]benzo[b][1,4]benzoxazepin-6-one (CID 23846090) is 5-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1H-indol-5-yl]benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 5-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1H-indol-5-yl]benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 5-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1H-indol-5-yl]benzo[b][1,4]benzoxazepin-6-one is C[C@@H](/C=C/CCn1cc(CCO)nn1)[C@]1(O)C(=O)Nc2ccc(N3C(=O)c4ccccc4Oc4ccccc43)cc21.
What is the InChIKey of 5-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1H-indol-5-yl]benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is GZIOTCYHHAIIEE-NJGUUZPZSA-N. The full InChI is InChI=1S/C31H29N5O5/c1-20(8-6-7-16-35-19-21(15-17-37)33-34-35)31(40)24-18-22(13-14-25(24)32-30(31)39)36-26-10-3-5-12-28(26)41-27-11-4-2-9-23(27)29(36)38/h2-6,8-14,18-20,37,40H,7,15-17H2,1H3,(H,32,39)/b8-6+/t20-,31+/m0/s1.
What are the key properties of 5-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1H-indol-5-yl]benzo[b][1,4]benzoxazepin-6-one?
5-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1H-indol-5-yl]benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 551.60 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1H-indol-5-yl]benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 23846090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).