2-[6-(4-bromophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide

C20H18BrN5O2 — CID 123553884

IUPAC2-[6-(4-bromophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
SMILESCOc1ccc2c(c1)C(c1ccc(Br)cc1)=NC(CC(N)=O)c1nnc(C)n1-2
InChIInChI=1S/C20H18BrN5O2/c1-11-24-25-20-16(10-18(22)27)23-19(12-3-5-13(21)6-4-12)15-9-14(28-2)7-8-17(15)26(11)20/h3-9,16H,10H2,1-2H3,(H2,22,27)
InChIKeyMIYVBZWKXZZDKN-UHFFFAOYSA-N
MW440.30 g/mol
LogP3.11
Rot. Bonds4

About 2-[6-(4-bromophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide

2-[6-(4-bromophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide (PubChem CID 123553884) has the molecular formula C20H18BrN5O2 and a molecular weight of 440.30 g/mol. Its IUPAC name is 2-[6-(4-bromophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide.

Molecular Properties

Compound Name2-[6-(4-bromophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
PubChem CID123553884
Molecular FormulaC20H18BrN5O2
Molecular Weight440.30 g/mol
Exact Mass439.06
IUPAC Name2-[6-(4-bromophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
SMILESCOc1ccc2c(c1)C(c1ccc(Br)cc1)=NC(CC(N)=O)c1nnc(C)n1-2
InChIInChI=1S/C20H18BrN5O2/c1-11-24-25-20-16(10-18(22)27)23-19(12-3-5-13(21)6-4-12)15-9-14(28-2)7-8-17(15)26(11)20/h3-9,16H,10H2,1-2H3,(H2,22,27)
InChIKeyMIYVBZWKXZZDKN-UHFFFAOYSA-N
XLogP3.11
TPSA95.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 71291166
ethyl 2-[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
CID 166705056
tert-butyl 2-[(4S)-6-(4-iodophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
CID 177092995
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 156823799
N-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 140651428
N-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 140651401
1-(3-aminopyrrolidin-1-yl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanone
CID 118110108
N-(2-aminoethyl)-2-[6-(4-cyclopropylphenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 123711390
2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 67193716
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[hydroxy(dimethyl)silyl]ethyl]acetamide
CID 90365196
N-(azetidin-3-yl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 52935700
1-(4-aminopiperidin-1-yl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanone;formic acid
CID 52935701

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-bromophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide?
The IUPAC name of 2-[6-(4-bromophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide (CID 123553884) is 2-[6-(4-bromophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide.
What is the SMILES notation for 2-[6-(4-bromophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide?
The canonical SMILES for 2-[6-(4-bromophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide is COc1ccc2c(c1)C(c1ccc(Br)cc1)=NC(CC(N)=O)c1nnc(C)n1-2.
What is the InChIKey of 2-[6-(4-bromophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide?
The InChIKey is MIYVBZWKXZZDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O2/c1-11-24-25-20-16(10-18(22)27)23-19(12-3-5-13(21)6-4-12)15-9-14(28-2)7-8-17(15)26(11)20/h3-9,16H,10H2,1-2H3,(H2,22,27).
What are the key properties of 2-[6-(4-bromophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide?
2-[6-(4-bromophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide has a molecular weight of 440.30 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-bromophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide is sourced from PubChem (CID 123553884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).