7-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one

C20H20FN5O2S — CID 146195922

IUPAC7-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNC/C(=C/F)CC(c1ccc(-c2ccc3c(c2)C(=O)NCC3)s1)n1cn[nH]c1=O
InChIInChI=1S/C20H20FN5O2S/c21-9-12(10-22)7-16(26-11-24-25-20(26)28)18-4-3-17(29-18)14-2-1-13-5-6-23-19(27)15(13)8-14/h1-4,8-9,11,16H,5-7,10,22H2,(H,23,27)(H,25,28)/b12-9+
InChIKeyJPUZSYHWQJAIRO-FMIVXFBMSA-N
MW413.48 g/mol
LogP2.38
Rot. Bonds6

About 7-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one

7-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 146195922) has the molecular formula C20H20FN5O2S and a molecular weight of 413.48 g/mol. Its IUPAC name is 7-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID146195922
Molecular FormulaC20H20FN5O2S
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC Name7-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNC/C(=C/F)CC(c1ccc(-c2ccc3c(c2)C(=O)NCC3)s1)n1cn[nH]c1=O
InChIInChI=1S/C20H20FN5O2S/c21-9-12(10-22)7-16(26-11-24-25-20(26)28)18-4-3-17(29-18)14-2-1-13-5-6-23-19(27)15(13)8-14/h1-4,8-9,11,16H,5-7,10,22H2,(H,23,27)(H,25,28)/b12-9+
InChIKeyJPUZSYHWQJAIRO-FMIVXFBMSA-N
XLogP2.38
TPSA105.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one with MolForge

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Related Compounds

3-[5-[[3-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1H-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide
CID 139510552
3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide
CID 139510826
4-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide
CID 139510852
7-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 146195916
5-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one
CID 146195932
6-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one
CID 146196002
7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 153607614
7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid
CID 154983552
2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N-methylbenzamide
CID 175972730
2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-N,N-dimethylbenzamide
CID 175972795
5-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one
CID 146195936
6-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-2,3-dihydroisoindol-1-one
CID 146196005

Frequently Asked Questions

What is the IUPAC name of 7-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one (CID 146195922) is 7-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one is NC/C(=C/F)CC(c1ccc(-c2ccc3c(c2)C(=O)NCC3)s1)n1cn[nH]c1=O.
What is the InChIKey of 7-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is JPUZSYHWQJAIRO-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H20FN5O2S/c21-9-12(10-22)7-16(26-11-24-25-20(26)28)18-4-3-17(29-18)14-2-1-13-5-6-23-19(27)15(13)8-14/h1-4,8-9,11,16H,5-7,10,22H2,(H,23,27)(H,25,28)/b12-9+.
What are the key properties of 7-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
7-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 413.48 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[(E)-3-(aminomethyl)-4-fluoro-1-(5-oxo-1H-1,2,4-triazol-4-yl)but-3-enyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 146195922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).