6-fluoro-2-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1H-quinolin-4-one

C15H16FN5O — CID 72842668

IUPAC6-fluoro-2-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1H-quinolin-4-one
SMILESCn1ncnc1CCNCc1cc(=O)c2cc(F)ccc2[nH]1
InChIInChI=1S/C15H16FN5O/c1-21-15(18-9-19-21)4-5-17-8-11-7-14(22)12-6-10(16)2-3-13(12)20-11/h2-3,6-7,9,17H,4-5,8H2,1H3,(H,20,22)
InChIKeySDNTWVZMQNDSRH-UHFFFAOYSA-N
MW301.33 g/mol
LogP1.13
Rot. Bonds5

About 6-fluoro-2-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1H-quinolin-4-one

6-fluoro-2-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1H-quinolin-4-one (PubChem CID 72842668) has the molecular formula C15H16FN5O and a molecular weight of 301.33 g/mol. Its IUPAC name is 6-fluoro-2-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-fluoro-2-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1H-quinolin-4-one
PubChem CID72842668
Molecular FormulaC15H16FN5O
Molecular Weight301.33 g/mol
Exact Mass301.13
IUPAC Name6-fluoro-2-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1H-quinolin-4-one
SMILESCn1ncnc1CCNCc1cc(=O)c2cc(F)ccc2[nH]1
InChIInChI=1S/C15H16FN5O/c1-21-15(18-9-19-21)4-5-17-8-11-7-14(22)12-6-10(16)2-3-13(12)20-11/h2-3,6-7,9,17H,4-5,8H2,1H3,(H,20,22)
InChIKeySDNTWVZMQNDSRH-UHFFFAOYSA-N
XLogP1.13
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-fluoro-2-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1H-quinolin-4-one with MolForge

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Related Compounds

2-[[3-(3,5-dimethylpyrazolidin-4-yl)propylamino]methyl]-6-fluoro-1H-quinolin-4-one
CID 134080266
6-fluoro-2-[[[2-(2-methylimidazol-1-yl)phenyl]methylamino]methyl]-1H-quinolin-4-one
CID 72847538
2-[[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methylamino]methyl]-6-fluoro-1H-quinolin-4-one
CID 72846574
6-fluoro-2-[[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methylamino]methyl]-1H-quinolin-4-one
CID 97190797
2-[[[(S)-cyclopropyl-(3-methyl-2-pyridinyl)methyl]amino]methyl]-6-fluoro-1H-quinolin-4-one
CID 97137062
2,2-dimethyl-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 115689868
2-[(4-ethoxypiperidin-1-yl)methyl]-6-fluoro-1H-quinolin-4-one
CID 72904106
ethyl 2-(6-fluoro-4-oxo-1H-quinolin-2-yl)acetate
CID 23992270
6-methyl-2-[[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethylamino]methyl]-1H-quinolin-4-one
CID 72877701
6-fluoro-2-[[methyl-[(1R)-1-pyrimidin-4-ylethyl]amino]methyl]-1H-quinolin-4-one
CID 97152784
6-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one
CID 22580252
2-(ethylaminomethyl)-1H-quinolin-4-one
CID 71077140

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1H-quinolin-4-one?
The IUPAC name of 6-fluoro-2-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1H-quinolin-4-one (CID 72842668) is 6-fluoro-2-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1H-quinolin-4-one.
What is the SMILES notation for 6-fluoro-2-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1H-quinolin-4-one?
The canonical SMILES for 6-fluoro-2-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1H-quinolin-4-one is Cn1ncnc1CCNCc1cc(=O)c2cc(F)ccc2[nH]1.
What is the InChIKey of 6-fluoro-2-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1H-quinolin-4-one?
The InChIKey is SDNTWVZMQNDSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5O/c1-21-15(18-9-19-21)4-5-17-8-11-7-14(22)12-6-10(16)2-3-13(12)20-11/h2-3,6-7,9,17H,4-5,8H2,1H3,(H,20,22).
What are the key properties of 6-fluoro-2-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1H-quinolin-4-one?
6-fluoro-2-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1H-quinolin-4-one has a molecular weight of 301.33 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1H-quinolin-4-one is sourced from PubChem (CID 72842668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).