8-methoxy-3-(4-phenylbut-3-ynyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol

C21H23NO2 — CID 155529913

IUPAC8-methoxy-3-(4-phenylbut-3-ynyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol
SMILESCOc1ccc2c(c1)CCN(CCC#Cc1ccccc1)CC2O
InChIInChI=1S/C21H23NO2/c1-24-19-10-11-20-18(15-19)12-14-22(16-21(20)23)13-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,10-11,15,21,23H,6,12-14,16H2,1H3
InChIKeyUWYHMTSNLUMHKP-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.03
Rot. Bonds3

About 8-methoxy-3-(4-phenylbut-3-ynyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol

8-methoxy-3-(4-phenylbut-3-ynyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol (PubChem CID 155529913) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 8-methoxy-3-(4-phenylbut-3-ynyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol.

Molecular Properties

Compound Name8-methoxy-3-(4-phenylbut-3-ynyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol
PubChem CID155529913
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name8-methoxy-3-(4-phenylbut-3-ynyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol
SMILESCOc1ccc2c(c1)CCN(CCC#Cc1ccccc1)CC2O
InChIInChI=1S/C21H23NO2/c1-24-19-10-11-20-18(15-19)12-14-22(16-21(20)23)13-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,10-11,15,21,23H,6,12-14,16H2,1H3
InChIKeyUWYHMTSNLUMHKP-UHFFFAOYSA-N
XLogP3.03
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-(4-phenylbut-3-ynyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
The IUPAC name of 8-methoxy-3-(4-phenylbut-3-ynyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol (CID 155529913) is 8-methoxy-3-(4-phenylbut-3-ynyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol.
What is the SMILES notation for 8-methoxy-3-(4-phenylbut-3-ynyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
The canonical SMILES for 8-methoxy-3-(4-phenylbut-3-ynyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol is COc1ccc2c(c1)CCN(CCC#Cc1ccccc1)CC2O.
What is the InChIKey of 8-methoxy-3-(4-phenylbut-3-ynyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
The InChIKey is UWYHMTSNLUMHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-24-19-10-11-20-18(15-19)12-14-22(16-21(20)23)13-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,10-11,15,21,23H,6,12-14,16H2,1H3.
What are the key properties of 8-methoxy-3-(4-phenylbut-3-ynyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
8-methoxy-3-(4-phenylbut-3-ynyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol has a molecular weight of 321.42 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-(4-phenylbut-3-ynyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol is sourced from PubChem (CID 155529913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).