(2S)-7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine

C18H18BrClN2O — CID 66721904

IUPAC(2S)-7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine
SMILESCOC[C@@H]1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1C
InChIInChI=1S/C18H18BrClN2O/c1-22-13(11-23-2)10-21-18(14-5-3-4-6-16(14)20)15-9-12(19)7-8-17(15)22/h3-9,13H,10-11H2,1-2H3/t13-/m0/s1
InChIKeyWABYCCJHARSRBH-ZDUSSCGKSA-N
MW393.71 g/mol
LogP4.40
Rot. Bonds3

About (2S)-7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine

(2S)-7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine (PubChem CID 66721904) has the molecular formula C18H18BrClN2O and a molecular weight of 393.71 g/mol. Its IUPAC name is (2S)-7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine.

Molecular Properties

Compound Name(2S)-7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine
PubChem CID66721904
Molecular FormulaC18H18BrClN2O
Molecular Weight393.71 g/mol
Exact Mass392.03
IUPAC Name(2S)-7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine
SMILESCOC[C@@H]1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1C
InChIInChI=1S/C18H18BrClN2O/c1-22-13(11-23-2)10-21-18(14-5-3-4-6-16(14)20)15-9-12(19)7-8-17(15)22/h3-9,13H,10-11H2,1-2H3/t13-/m0/s1
InChIKeyWABYCCJHARSRBH-ZDUSSCGKSA-N
XLogP4.40
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.71
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-bromo-2-(methoxymethyl)-1-methyl-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepine
CID 13485676
8-bromo-3-chloro-6-(2-chlorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocine
CID 13485631
8-bromo-6-(2-chlorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine
CID 70880326
2-[7-chloro-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]acetamide
CID 3086937
7-bromo-1,2-dimethyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine
CID 118689002
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
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
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
2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]phenyl]-5-ethyl-1-methyl-4,5-dihydroimidazole
CID 59715237
ethyl 3-[(4S)-8-bromo-6-(2-chlorophenyl)-1-methylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080580
2-(chloromethyl)-1-methyl-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine
CID 12923440

Frequently Asked Questions

What is the IUPAC name of (2S)-7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine?
The IUPAC name of (2S)-7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine (CID 66721904) is (2S)-7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine.
What is the SMILES notation for (2S)-7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine?
The canonical SMILES for (2S)-7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine is COC[C@@H]1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1C.
What is the InChIKey of (2S)-7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine?
The InChIKey is WABYCCJHARSRBH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18BrClN2O/c1-22-13(11-23-2)10-21-18(14-5-3-4-6-16(14)20)15-9-12(19)7-8-17(15)22/h3-9,13H,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine?
(2S)-7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine has a molecular weight of 393.71 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-bromo-5-(2-chlorophenyl)-2-(methoxymethyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine is sourced from PubChem (CID 66721904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).