8-bromo-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;7-bromo-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine

C41H34Br2N6O2S — CID 70507026

IUPAC8-bromo-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;7-bromo-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine
SMILESCOc1ccc(COCc2nnc3n2-c2ccc(Br)cc2C(c2ccccc2)=NC3)cc1.CSC1=Nc2ccc(Br)cc2C(c2ccccc2)=NC1
InChIInChI=1S/C25H21BrN4O2.C16H13BrN2S/c1-31-20-10-7-17(8-11-20)15-32-16-24-29-28-23-14-27-25(18-5-3-2-4-6-18)21-13-19(26)9-12-22(21)30(23)24;1-20-15-10-18-16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-13H,14-16H2,1H3;2-9H,10H2,1H3
InChIKeyREORPPVTPVAUBD-UHFFFAOYSA-N
MW834.64 g/mol
LogP9.80
Rot. Bonds7

About 8-bromo-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;7-bromo-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine

8-bromo-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;7-bromo-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine (PubChem CID 70507026) has the molecular formula C41H34Br2N6O2S and a molecular weight of 834.64 g/mol. Its IUPAC name is 8-bromo-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;7-bromo-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine.

Molecular Properties

Compound Name8-bromo-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;7-bromo-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine
PubChem CID70507026
Molecular FormulaC41H34Br2N6O2S
Molecular Weight834.64 g/mol
Exact Mass832.08
IUPAC Name8-bromo-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;7-bromo-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine
SMILESCOc1ccc(COCc2nnc3n2-c2ccc(Br)cc2C(c2ccccc2)=NC3)cc1.CSC1=Nc2ccc(Br)cc2C(c2ccccc2)=NC1
InChIInChI=1S/C25H21BrN4O2.C16H13BrN2S/c1-31-20-10-7-17(8-11-20)15-32-16-24-29-28-23-14-27-25(18-5-3-2-4-6-18)21-13-19(26)9-12-22(21)30(23)24;1-20-15-10-18-16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-13H,14-16H2,1H3;2-9H,10H2,1H3
InChIKeyREORPPVTPVAUBD-UHFFFAOYSA-N
XLogP9.80
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.64
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;7-bromo-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine?
The IUPAC name of 8-bromo-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;7-bromo-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine (CID 70507026) is 8-bromo-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;7-bromo-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine.
What is the SMILES notation for 8-bromo-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;7-bromo-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine?
The canonical SMILES for 8-bromo-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;7-bromo-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine is COc1ccc(COCc2nnc3n2-c2ccc(Br)cc2C(c2ccccc2)=NC3)cc1.CSC1=Nc2ccc(Br)cc2C(c2ccccc2)=NC1.
What is the InChIKey of 8-bromo-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;7-bromo-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine?
The InChIKey is REORPPVTPVAUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN4O2.C16H13BrN2S/c1-31-20-10-7-17(8-11-20)15-32-16-24-29-28-23-14-27-25(18-5-3-2-4-6-18)21-13-19(26)9-12-22(21)30(23)24;1-20-15-10-18-16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-13H,14-16H2,1H3;2-9H,10H2,1H3.
What are the key properties of 8-bromo-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;7-bromo-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine?
8-bromo-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;7-bromo-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine has a molecular weight of 834.64 g/mol, XLogP of 9.80, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-[(4-methoxyphenyl)methoxymethyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;7-bromo-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine is sourced from PubChem (CID 70507026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).