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

C22H25NO2 — CID 155535499

IUPAC8-methoxy-3-(5-phenylpent-4-ynyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol
SMILESCOc1ccc2c(c1)CCN(CCCC#Cc1ccccc1)CC2O
InChIInChI=1S/C22H25NO2/c1-25-20-11-12-21-19(16-20)13-15-23(17-22(21)24)14-7-3-6-10-18-8-4-2-5-9-18/h2,4-5,8-9,11-12,16,22,24H,3,7,13-15,17H2,1H3
InChIKeyARMFSRIEIRUWLQ-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.42
Rot. Bonds4

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

8-methoxy-3-(5-phenylpent-4-ynyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol (PubChem CID 155535499) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 8-methoxy-3-(5-phenylpent-4-ynyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol.

Molecular Properties

Compound Name8-methoxy-3-(5-phenylpent-4-ynyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol
PubChem CID155535499
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name8-methoxy-3-(5-phenylpent-4-ynyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol
SMILESCOc1ccc2c(c1)CCN(CCCC#Cc1ccccc1)CC2O
InChIInChI=1S/C22H25NO2/c1-25-20-11-12-21-19(16-20)13-15-23(17-22(21)24)14-7-3-6-10-18-8-4-2-5-9-18/h2,4-5,8-9,11-12,16,22,24H,3,7,13-15,17H2,1H3
InChIKeyARMFSRIEIRUWLQ-UHFFFAOYSA-N
XLogP3.42
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-(5-phenylpent-4-ynyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
The IUPAC name of 8-methoxy-3-(5-phenylpent-4-ynyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol (CID 155535499) is 8-methoxy-3-(5-phenylpent-4-ynyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol.
What is the SMILES notation for 8-methoxy-3-(5-phenylpent-4-ynyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
The canonical SMILES for 8-methoxy-3-(5-phenylpent-4-ynyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol is COc1ccc2c(c1)CCN(CCCC#Cc1ccccc1)CC2O.
What is the InChIKey of 8-methoxy-3-(5-phenylpent-4-ynyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
The InChIKey is ARMFSRIEIRUWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-25-20-11-12-21-19(16-20)13-15-23(17-22(21)24)14-7-3-6-10-18-8-4-2-5-9-18/h2,4-5,8-9,11-12,16,22,24H,3,7,13-15,17H2,1H3.
What are the key properties of 8-methoxy-3-(5-phenylpent-4-ynyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
8-methoxy-3-(5-phenylpent-4-ynyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol has a molecular weight of 335.45 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-(5-phenylpent-4-ynyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol is sourced from PubChem (CID 155535499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).