2-[(4S)-1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;propan-2-one

C23H25N5O2 — CID 158135665

IUPAC2-[(4S)-1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;propan-2-one
SMILESCC(C)=O.Cc1ccc2c(c1)C(c1ccccc1)=N[C@@H](CC(N)=O)c1nnc(C)n1-2
InChIInChI=1S/C20H19N5O.C3H6O/c1-12-8-9-17-15(10-12)19(14-6-4-3-5-7-14)22-16(11-18(21)26)20-24-23-13(2)25(17)20;1-3(2)4/h3-10,16H,11H2,1-2H3,(H2,21,26);1-2H3/t16-;/m0./s1
InChIKeyFTHVYKJASANHSF-NTISSMGPSA-N
MW403.49 g/mol
LogP3.25
Rot. Bonds3

About 2-[(4S)-1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;propan-2-one

2-[(4S)-1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;propan-2-one (PubChem CID 158135665) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 2-[(4S)-1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;propan-2-one.

Molecular Properties

Compound Name2-[(4S)-1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;propan-2-one
PubChem CID158135665
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name2-[(4S)-1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;propan-2-one
SMILESCC(C)=O.Cc1ccc2c(c1)C(c1ccccc1)=N[C@@H](CC(N)=O)c1nnc(C)n1-2
InChIInChI=1S/C20H19N5O.C3H6O/c1-12-8-9-17-15(10-12)19(14-6-4-3-5-7-14)22-16(11-18(21)26)20-24-23-13(2)25(17)20;1-3(2)4/h3-10,16H,11H2,1-2H3,(H2,21,26);1-2H3/t16-;/m0./s1
InChIKeyFTHVYKJASANHSF-NTISSMGPSA-N
XLogP3.25
TPSA103.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine
CID 123865022
2-[(4S)-1,8-dimethyl-6-(4-phenylsulfanylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
CID 170210442
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
2-[6-(4-bromophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 123553884
3,3-dimethyl-1-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butan-2-one
CID 126654251
ethane;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propan-2-one
CID 145262073
N-(1,3-benzodioxol-5-yl)-2-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)acetamide
CID 52934129
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
[3-[5-[[2-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]pentylcarbamoyl]phenyl]boronic acid
CID 174116418
1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-pyridin-3-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pentan-2-one
CID 160676475
N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 90367987
2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(2-phenylethyl)acetamide
CID 67193994

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;propan-2-one?
The IUPAC name of 2-[(4S)-1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;propan-2-one (CID 158135665) is 2-[(4S)-1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;propan-2-one.
What is the SMILES notation for 2-[(4S)-1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;propan-2-one?
The canonical SMILES for 2-[(4S)-1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;propan-2-one is CC(C)=O.Cc1ccc2c(c1)C(c1ccccc1)=N[C@@H](CC(N)=O)c1nnc(C)n1-2.
What is the InChIKey of 2-[(4S)-1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;propan-2-one?
The InChIKey is FTHVYKJASANHSF-NTISSMGPSA-N. The full InChI is InChI=1S/C20H19N5O.C3H6O/c1-12-8-9-17-15(10-12)19(14-6-4-3-5-7-14)22-16(11-18(21)26)20-24-23-13(2)25(17)20;1-3(2)4/h3-10,16H,11H2,1-2H3,(H2,21,26);1-2H3/t16-;/m0./s1.
What are the key properties of 2-[(4S)-1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;propan-2-one?
2-[(4S)-1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;propan-2-one has a molecular weight of 403.49 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;propan-2-one is sourced from PubChem (CID 158135665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).