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

C17H16BrFN2O — CID 70549847

IUPAC8-bromo-6-(2-fluorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol
SMILESCN1CC(O)C/N=C(/c2ccccc2F)c2cc(Br)ccc21
InChIInChI=1S/C17H16BrFN2O/c1-21-10-12(22)9-20-17(13-4-2-3-5-15(13)19)14-8-11(18)6-7-16(14)21/h2-8,12,22H,9-10H2,1H3/b20-17-
InChIKeyMWUZQPIPYWGMKV-JZJYNLBNSA-N
MW363.23 g/mol
LogP3.24
Rot. Bonds1

About 8-bromo-6-(2-fluorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol

8-bromo-6-(2-fluorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol (PubChem CID 70549847) has the molecular formula C17H16BrFN2O and a molecular weight of 363.23 g/mol. Its IUPAC name is 8-bromo-6-(2-fluorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol.

Molecular Properties

Compound Name8-bromo-6-(2-fluorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol
PubChem CID70549847
Molecular FormulaC17H16BrFN2O
Molecular Weight363.23 g/mol
Exact Mass362.04
IUPAC Name8-bromo-6-(2-fluorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol
SMILESCN1CC(O)C/N=C(/c2ccccc2F)c2cc(Br)ccc21
InChIInChI=1S/C17H16BrFN2O/c1-21-10-12(22)9-20-17(13-4-2-3-5-15(13)19)14-8-11(18)6-7-16(14)21/h2-8,12,22H,9-10H2,1H3/b20-17-
InChIKeyMWUZQPIPYWGMKV-JZJYNLBNSA-N
XLogP3.24
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 60210947
7-Bromo-3-hydroxy-1-methyl-5-phenyl-1,3-dihydro-benzo[e][1,4]diazepin-2-one
CID 628885
2-{[2-Amino-5-bromo-alpha-(2-fluorophenyl)benzylidene]amino}ethanol
CID 13341587
7-Bromo-5-(2-fluorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine
CID 13485672
7-Bromo-2-(methoxymethyl)-1-methyl-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepine
CID 13485676
7-Bromo-2-(ethoxymethyl)-1-methyl-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepine
CID 20320499
9-bromo-7-(2-fluorophenyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine
CID 20533076
1-methyl-6-phenyl-8-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodiazocin-3-ol
CID 70551870
6-(2-fluorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol
CID 70564327
7-Bromo-5-(3-bromophenyl)-3-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine
CID 140328485
7-bromo-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-ol
CID 143164861
1-Propyl-5-phenyl-7-bromo-3-hydroxy-1,2-dihydro-3h-1,4-benzodiazepin-one
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Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-(2-fluorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol?
The IUPAC name of 8-bromo-6-(2-fluorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol (CID 70549847) is 8-bromo-6-(2-fluorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol.
What is the SMILES notation for 8-bromo-6-(2-fluorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol?
The canonical SMILES for 8-bromo-6-(2-fluorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol is CN1CC(O)C/N=C(/c2ccccc2F)c2cc(Br)ccc21.
What is the InChIKey of 8-bromo-6-(2-fluorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol?
The InChIKey is MWUZQPIPYWGMKV-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H16BrFN2O/c1-21-10-12(22)9-20-17(13-4-2-3-5-15(13)19)14-8-11(18)6-7-16(14)21/h2-8,12,22H,9-10H2,1H3/b20-17-.
What are the key properties of 8-bromo-6-(2-fluorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol?
8-bromo-6-(2-fluorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol has a molecular weight of 363.23 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-(2-fluorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol is sourced from PubChem (CID 70549847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).