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

C15H17F2N3O — CID 104558374

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol
SMILESOC1CCCN(Cc2nccn2C(F)F)c2ccccc21
InChIInChI=1S/C15H17F2N3O/c16-15(17)20-9-7-18-14(20)10-19-8-3-6-13(21)11-4-1-2-5-12(11)19/h1-2,4-5,7,9,13,15,21H,3,6,8,10H2
InChIKeyABLHASDFYQIJNE-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.11
Rot. Bonds3

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

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol (PubChem CID 104558374) has the molecular formula C15H17F2N3O and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol
PubChem CID104558374
Molecular FormulaC15H17F2N3O
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol
SMILESOC1CCCN(Cc2nccn2C(F)F)c2ccccc21
InChIInChI=1S/C15H17F2N3O/c16-15(17)20-9-7-18-14(20)10-19-8-3-6-13(21)11-4-1-2-5-12(11)19/h1-2,4-5,7,9,13,15,21H,3,6,8,10H2
InChIKeyABLHASDFYQIJNE-UHFFFAOYSA-N
XLogP3.11
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol (CID 104558374) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol is OC1CCCN(Cc2nccn2C(F)F)c2ccccc21.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
The InChIKey is ABLHASDFYQIJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O/c16-15(17)20-9-7-18-14(20)10-19-8-3-6-13(21)11-4-1-2-5-12(11)19/h1-2,4-5,7,9,13,15,21H,3,6,8,10H2.
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol has a molecular weight of 293.32 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol is sourced from PubChem (CID 104558374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).