1-[5-[[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydroquinolin-2-one;hydrochloride

C21H23ClFN5O2S — CID 175972804

IUPAC1-[5-[[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydroquinolin-2-one;hydrochloride
SMILESCc1cccc2c1N(c1ccc(Cn3cnn(C/C(=C\F)CN)c3=O)s1)C(=O)CC2.Cl
InChIInChI=1S/C21H22FN5O2S.ClH/c1-14-3-2-4-16-5-7-18(28)27(20(14)16)19-8-6-17(30-19)12-25-13-24-26(21(25)29)11-15(9-22)10-23;/h2-4,6,8-9,13H,5,7,10-12,23H2,1H3;1H/b15-9-;
InChIKeyGYTCINOQLGOOCW-SOCRLDLMSA-N
MW463.97 g/mol
LogP3.31
Rot. Bonds6

About 1-[5-[[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydroquinolin-2-one;hydrochloride

1-[5-[[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydroquinolin-2-one;hydrochloride (PubChem CID 175972804) has the molecular formula C21H23ClFN5O2S and a molecular weight of 463.97 g/mol. Its IUPAC name is 1-[5-[[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydroquinolin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[5-[[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydroquinolin-2-one;hydrochloride
PubChem CID175972804
Molecular FormulaC21H23ClFN5O2S
Molecular Weight463.97 g/mol
Exact Mass463.12
IUPAC Name1-[5-[[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydroquinolin-2-one;hydrochloride
SMILESCc1cccc2c1N(c1ccc(Cn3cnn(C/C(=C\F)CN)c3=O)s1)C(=O)CC2.Cl
InChIInChI=1S/C21H22FN5O2S.ClH/c1-14-3-2-4-16-5-7-18(28)27(20(14)16)19-8-6-17(30-19)12-25-13-24-26(21(25)29)11-15(9-22)10-23;/h2-4,6,8-9,13H,5,7,10-12,23H2,1H3;1H/b15-9-;
InChIKeyGYTCINOQLGOOCW-SOCRLDLMSA-N
XLogP3.31
TPSA86.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[5-[[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydroquinolin-2-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(3,4-dihydro-2H-chromen-6-yl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195854
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
methyl 3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-2-fluorobenzoate;hydrochloride
CID 175972632
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-(2-pyridin-3-ylethynyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;hydrochloride
CID 146195698
N-[3-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]phenyl]methanesulfonamide
CID 139510935
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195719
7-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one
CID 139513147
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195972
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[2-[5-[6-(dimethylamino)-3-pyridinyl]thiophen-2-yl]ethyl]-1,2,4-triazol-3-one
CID 139510692
[(Z)-2-[[4-[[5-(4-acetamidophenyl)thiophen-2-yl]methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate
CID 175061522
6-[5-[[1-[(Z)-2-(aminomethyl)but-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 159718684
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[4-(4-methylsulfonylphenyl)thiophen-3-yl]methyl]-1,2,4-triazol-3-one
CID 139510740

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydroquinolin-2-one;hydrochloride?
The IUPAC name of 1-[5-[[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydroquinolin-2-one;hydrochloride (CID 175972804) is 1-[5-[[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydroquinolin-2-one;hydrochloride.
What is the SMILES notation for 1-[5-[[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydroquinolin-2-one;hydrochloride?
The canonical SMILES for 1-[5-[[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydroquinolin-2-one;hydrochloride is Cc1cccc2c1N(c1ccc(Cn3cnn(C/C(=C\F)CN)c3=O)s1)C(=O)CC2.Cl.
What is the InChIKey of 1-[5-[[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydroquinolin-2-one;hydrochloride?
The InChIKey is GYTCINOQLGOOCW-SOCRLDLMSA-N. The full InChI is InChI=1S/C21H22FN5O2S.ClH/c1-14-3-2-4-16-5-7-18(28)27(20(14)16)19-8-6-17(30-19)12-25-13-24-26(21(25)29)11-15(9-22)10-23;/h2-4,6,8-9,13H,5,7,10-12,23H2,1H3;1H/b15-9-;.
What are the key properties of 1-[5-[[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydroquinolin-2-one;hydrochloride?
1-[5-[[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydroquinolin-2-one;hydrochloride has a molecular weight of 463.97 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydroquinolin-2-one;hydrochloride is sourced from PubChem (CID 175972804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).