7-bromo-2-(methoxymethyl)-1-methyl-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepine

C19H18BrF3N2O — CID 13485676

IUPAC7-bromo-2-(methoxymethyl)-1-methyl-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepine
SMILESCOCC1CN=C(c2ccccc2C(F)(F)F)c2cc(Br)ccc2N1C
InChIInChI=1S/C19H18BrF3N2O/c1-25-13(11-26-2)10-24-18(15-9-12(20)7-8-17(15)25)14-5-3-4-6-16(14)19(21,22)23/h3-9,13H,10-11H2,1-2H3
InChIKeyZYSXSDUCLPXVNM-UHFFFAOYSA-N
MW427.26 g/mol
LogP4.77
Rot. Bonds3

About 7-bromo-2-(methoxymethyl)-1-methyl-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepine

7-bromo-2-(methoxymethyl)-1-methyl-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepine (PubChem CID 13485676) has the molecular formula C19H18BrF3N2O and a molecular weight of 427.26 g/mol. Its IUPAC name is 7-bromo-2-(methoxymethyl)-1-methyl-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepine.

Molecular Properties

Compound Name7-bromo-2-(methoxymethyl)-1-methyl-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepine
PubChem CID13485676
Molecular FormulaC19H18BrF3N2O
Molecular Weight427.26 g/mol
Exact Mass426.06
IUPAC Name7-bromo-2-(methoxymethyl)-1-methyl-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepine
SMILESCOCC1CN=C(c2ccccc2C(F)(F)F)c2cc(Br)ccc2N1C
InChIInChI=1S/C19H18BrF3N2O/c1-25-13(11-26-2)10-24-18(15-9-12(20)7-8-17(15)25)14-5-3-4-6-16(14)19(21,22)23/h3-9,13H,10-11H2,1-2H3
InChIKeyZYSXSDUCLPXVNM-UHFFFAOYSA-N
XLogP4.77
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.26
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(methoxymethyl)-1-methyl-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepine?
The IUPAC name of 7-bromo-2-(methoxymethyl)-1-methyl-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepine (CID 13485676) is 7-bromo-2-(methoxymethyl)-1-methyl-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepine.
What is the SMILES notation for 7-bromo-2-(methoxymethyl)-1-methyl-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepine?
The canonical SMILES for 7-bromo-2-(methoxymethyl)-1-methyl-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepine is COCC1CN=C(c2ccccc2C(F)(F)F)c2cc(Br)ccc2N1C.
What is the InChIKey of 7-bromo-2-(methoxymethyl)-1-methyl-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepine?
The InChIKey is ZYSXSDUCLPXVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF3N2O/c1-25-13(11-26-2)10-24-18(15-9-12(20)7-8-17(15)25)14-5-3-4-6-16(14)19(21,22)23/h3-9,13H,10-11H2,1-2H3.
What are the key properties of 7-bromo-2-(methoxymethyl)-1-methyl-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepine?
7-bromo-2-(methoxymethyl)-1-methyl-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepine has a molecular weight of 427.26 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(methoxymethyl)-1-methyl-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepine is sourced from PubChem (CID 13485676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).