6-(2-fluorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol

C17H17FN2O — CID 70564327

IUPAC6-(2-fluorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol
SMILESCN1CC(O)C/N=C(/c2ccccc2F)c2ccccc21
InChIInChI=1S/C17H17FN2O/c1-20-11-12(21)10-19-17(13-6-2-4-8-15(13)18)14-7-3-5-9-16(14)20/h2-9,12,21H,10-11H2,1H3/b19-17-
InChIKeyUELJWWVTLKRTFY-ZPHPHTNESA-N
MW284.33 g/mol
LogP2.47
Rot. Bonds1

About 6-(2-fluorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol

6-(2-fluorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol (PubChem CID 70564327) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol.

Molecular Properties

Compound Name6-(2-fluorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol
PubChem CID70564327
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name6-(2-fluorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol
SMILESCN1CC(O)C/N=C(/c2ccccc2F)c2ccccc21
InChIInChI=1S/C17H17FN2O/c1-20-11-12(21)10-19-17(13-6-2-4-8-15(13)18)14-7-3-5-9-16(14)20/h2-9,12,21H,10-11H2,1H3/b19-17-
InChIKeyUELJWWVTLKRTFY-ZPHPHTNESA-N
XLogP2.47
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol?
The IUPAC name of 6-(2-fluorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol (CID 70564327) is 6-(2-fluorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol.
What is the SMILES notation for 6-(2-fluorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol?
The canonical SMILES for 6-(2-fluorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol is CN1CC(O)C/N=C(/c2ccccc2F)c2ccccc21.
What is the InChIKey of 6-(2-fluorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol?
The InChIKey is UELJWWVTLKRTFY-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H17FN2O/c1-20-11-12(21)10-19-17(13-6-2-4-8-15(13)18)14-7-3-5-9-16(14)20/h2-9,12,21H,10-11H2,1H3/b19-17-.
What are the key properties of 6-(2-fluorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol?
6-(2-fluorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol has a molecular weight of 284.33 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol is sourced from PubChem (CID 70564327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).