ethane;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propan-2-one

C23H26N4O2 — CID 145262073

IUPACethane;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propan-2-one
SMILESCC.COc1ccc(C2=N[C@@H](CC(C)=O)c3nnc(C)n3-c3ccccc32)cc1
InChIInChI=1S/C21H20N4O2.C2H6/c1-13(26)12-18-21-24-23-14(2)25(21)19-7-5-4-6-17(19)20(22-18)15-8-10-16(27-3)11-9-15;1-2/h4-11,18H,12H2,1-3H3;1-2H3/t18-;/m0./s1
InChIKeyNHMSCEGNTXYILM-FERBBOLQSA-N
MW390.49 g/mol
LogP4.48
Rot. Bonds4

About ethane;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propan-2-one

ethane;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propan-2-one (PubChem CID 145262073) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is ethane;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propan-2-one.

Molecular Properties

Compound Nameethane;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propan-2-one
PubChem CID145262073
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Nameethane;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propan-2-one
SMILESCC.COc1ccc(C2=N[C@@H](CC(C)=O)c3nnc(C)n3-c3ccccc32)cc1
InChIInChI=1S/C21H20N4O2.C2H6/c1-13(26)12-18-21-24-23-14(2)25(21)19-7-5-4-6-17(19)20(22-18)15-8-10-16(27-3)11-9-15;1-2/h4-11,18H,12H2,1-3H3;1-2H3/t18-;/m0./s1
InChIKeyNHMSCEGNTXYILM-FERBBOLQSA-N
XLogP4.48
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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
6-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexan-2-one
CID 123677554
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-[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
2-[(4S)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;ethane
CID 159626809
N-ethyl-2-[(4S)-6-[4-[(E)-2-[hydroxy(dimethyl)silyl]ethenyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 163597140
[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate
CID 123974182
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
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

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propan-2-one?
The IUPAC name of 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) is ethane;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propan-2-one.
What is the SMILES notation for ethane;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propan-2-one?
The canonical SMILES for ethane;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propan-2-one is CC.COc1ccc(C2=N[C@@H](CC(C)=O)c3nnc(C)n3-c3ccccc32)cc1.
What is the InChIKey of ethane;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propan-2-one?
The InChIKey is NHMSCEGNTXYILM-FERBBOLQSA-N. The full InChI is InChI=1S/C21H20N4O2.C2H6/c1-13(26)12-18-21-24-23-14(2)25(21)19-7-5-4-6-17(19)20(22-18)15-8-10-16(27-3)11-9-15;1-2/h4-11,18H,12H2,1-3H3;1-2H3/t18-;/m0./s1.
What are the key properties of ethane;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propan-2-one?
ethane;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propan-2-one has a molecular weight of 390.49 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propan-2-one is sourced from PubChem (CID 145262073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).