1-[(3-cyclopropylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol

C17H21N3O — CID 114338343

IUPAC1-[(3-cyclopropylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol
SMILESOC1CCCN(Cc2cncn2C2CC2)c2ccccc21
InChIInChI=1S/C17H21N3O/c21-17-6-3-9-19(16-5-2-1-4-15(16)17)11-14-10-18-12-20(14)13-7-8-13/h1-2,4-5,10,12-13,17,21H,3,6-9,11H2
InChIKeyMCFJFNXRDKHUKK-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.05
Rot. Bonds3

About 1-[(3-cyclopropylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol

1-[(3-cyclopropylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol (PubChem CID 114338343) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 1-[(3-cyclopropylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol.

Molecular Properties

Compound Name1-[(3-cyclopropylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol
PubChem CID114338343
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name1-[(3-cyclopropylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol
SMILESOC1CCCN(Cc2cncn2C2CC2)c2ccccc21
InChIInChI=1S/C17H21N3O/c21-17-6-3-9-19(16-5-2-1-4-15(16)17)11-14-10-18-12-20(14)13-7-8-13/h1-2,4-5,10,12-13,17,21H,3,6-9,11H2
InChIKeyMCFJFNXRDKHUKK-UHFFFAOYSA-N
XLogP3.05
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyclopropylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
The IUPAC name of 1-[(3-cyclopropylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol (CID 114338343) is 1-[(3-cyclopropylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol.
What is the SMILES notation for 1-[(3-cyclopropylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
The canonical SMILES for 1-[(3-cyclopropylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol is OC1CCCN(Cc2cncn2C2CC2)c2ccccc21.
What is the InChIKey of 1-[(3-cyclopropylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
The InChIKey is MCFJFNXRDKHUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c21-17-6-3-9-19(16-5-2-1-4-15(16)17)11-14-10-18-12-20(14)13-7-8-13/h1-2,4-5,10,12-13,17,21H,3,6-9,11H2.
What are the key properties of 1-[(3-cyclopropylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
1-[(3-cyclopropylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol has a molecular weight of 283.38 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyclopropylimidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol is sourced from PubChem (CID 114338343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).