8-bromo-3-chloro-6-(2-chlorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocine

C17H15BrCl2N2 — CID 13485631

IUPAC8-bromo-3-chloro-6-(2-chlorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocine
SMILESCN1CC(Cl)C/N=C(/c2ccccc2Cl)c2cc(Br)ccc21
InChIInChI=1S/C17H15BrCl2N2/c1-22-10-12(19)9-21-17(13-4-2-3-5-15(13)20)14-8-11(18)6-7-16(14)22/h2-8,12H,9-10H2,1H3/b21-17-
InChIKeyRTEGRSZGVFXLMA-FXBPSFAMSA-N
MW398.13 g/mol
LogP5.00
Rot. Bonds1

About 8-bromo-3-chloro-6-(2-chlorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocine

8-bromo-3-chloro-6-(2-chlorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocine (PubChem CID 13485631) has the molecular formula C17H15BrCl2N2 and a molecular weight of 398.13 g/mol. Its IUPAC name is 8-bromo-3-chloro-6-(2-chlorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocine.

Molecular Properties

Compound Name8-bromo-3-chloro-6-(2-chlorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocine
PubChem CID13485631
Molecular FormulaC17H15BrCl2N2
Molecular Weight398.13 g/mol
Exact Mass395.98
IUPAC Name8-bromo-3-chloro-6-(2-chlorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocine
SMILESCN1CC(Cl)C/N=C(/c2ccccc2Cl)c2cc(Br)ccc21
InChIInChI=1S/C17H15BrCl2N2/c1-22-10-12(19)9-21-17(13-4-2-3-5-15(13)20)14-8-11(18)6-7-16(14)22/h2-8,12H,9-10H2,1H3/b21-17-
InChIKeyRTEGRSZGVFXLMA-FXBPSFAMSA-N
XLogP5.00
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.13
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine
CID 66721904
8-bromo-6-(2-chlorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine
CID 70880326
2-[8-bromo-6-(2-chlorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylethanamine
CID 154327197
N-[[8-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-ethylprop-2-yn-1-amine
CID 21450882
8-chloro-6-(2-chlorophenyl)-3-methyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-one;hydrate
CID 173450126
7-bromo-1,2-dimethyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine
CID 118689002
N-[(1S)-1-[8-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]ethanesulfonamide
CID 1032846
7-bromo-2-(methoxymethyl)-1-methyl-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepine
CID 13485676
5-[(4R)-8-bromo-6-(2-chlorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
CID 148590492
acetic acid;[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
CID 70359440
(3S)-7-bromo-5-(2-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 1372514
4-bromo-2-(2-chlorophenyl)-1-methylsulfanylbenzene
CID 147030945

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-chloro-6-(2-chlorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocine?
The IUPAC name of 8-bromo-3-chloro-6-(2-chlorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocine (CID 13485631) is 8-bromo-3-chloro-6-(2-chlorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocine.
What is the SMILES notation for 8-bromo-3-chloro-6-(2-chlorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocine?
The canonical SMILES for 8-bromo-3-chloro-6-(2-chlorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocine is CN1CC(Cl)C/N=C(/c2ccccc2Cl)c2cc(Br)ccc21.
What is the InChIKey of 8-bromo-3-chloro-6-(2-chlorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocine?
The InChIKey is RTEGRSZGVFXLMA-FXBPSFAMSA-N. The full InChI is InChI=1S/C17H15BrCl2N2/c1-22-10-12(19)9-21-17(13-4-2-3-5-15(13)20)14-8-11(18)6-7-16(14)22/h2-8,12H,9-10H2,1H3/b21-17-.
What are the key properties of 8-bromo-3-chloro-6-(2-chlorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocine?
8-bromo-3-chloro-6-(2-chlorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocine has a molecular weight of 398.13 g/mol, XLogP of 5.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-chloro-6-(2-chlorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocine is sourced from PubChem (CID 13485631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).