2-(2-fluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;5-[4-[[2-(2-fluoroethyl)-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;methyl 2-amino-4-fluorobutanoate;methyl 2-(2-fluoroethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(4-fluoro-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate

C90H98F7N13O20 — CID 161116729

IUPAC2-(2-fluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;5-[4-[[2-(2-fluoroethyl)-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;methyl 2-amino-4-fluorobutanoate;methyl 2-(2-fluoroethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(4-fluoro-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate
SMILESCNC(=O)c1ccc(N2CCN(Cc3ccc4nc(CCF)c(=O)[nH]c4c3)CC2)cn1.COC(=O)C(N)CCF.COC(=O)c1ccc(NC(CCF)C(=O)OC)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)CC(=O)C(CCF)=N2.COC(=O)c1ccc2c(c1)CC(=O)C(CCF)N2.O=C1Cc2cc(CO)ccc2N=C1CCF.O=Cc1ccc2c(c1)CC(=O)C(CCF)=N2
InChIInChI=1S/C22H25FN6O2.C13H15FN2O6.C13H14FNO3.C13H12FNO3.C12H12FNO2.C12H10FNO2.C5H10FNO2/c1-24-21(30)18-5-3-16(13-25-18)29-10-8-28(9-11-29)14-15-2-4-17-20(12-15)27-22(31)19(26-17)6-7-23;1-21-12(17)8-3-4-9(11(7-8)16(19)20)15-10(5-6-14)13(18)22-2;2*1-18-13(17)8-2-3-10-9(6-8)7-12(16)11(15-10)4-5-14;2*13-4-3-11-12(16)6-9-5-8(7-15)1-2-10(9)14-11;1-9-5(8)4(7)2-3-6/h2-5,12-13H,6-11,14H2,1H3,(H,24,30)(H,27,31);3-4,7,10,15H,5-6H2,1-2H3;2-3,6,11,15H,4-5,7H2,1H3;2-3,6H,4-5,7H2,1H3;1-2,5,15H,3-4,6-7H2;1-2,5,7H,3-4,6H2;4H,2-3,7H2,1H3
InChIKeyUKKKCWLDLMKHOP-UHFFFAOYSA-N
MW1814.83 g/mol
LogP10.61
Rot. Bonds28

About 2-(2-fluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;5-[4-[[2-(2-fluoroethyl)-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;methyl 2-amino-4-fluorobutanoate;methyl 2-(2-fluoroethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(4-fluoro-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate

2-(2-fluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;5-[4-[[2-(2-fluoroethyl)-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;methyl 2-amino-4-fluorobutanoate;methyl 2-(2-fluoroethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(4-fluoro-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate (PubChem CID 161116729) has the molecular formula C90H98F7N13O20 and a molecular weight of 1814.83 g/mol. Its IUPAC name is 2-(2-fluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;5-[4-[[2-(2-fluoroethyl)-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;methyl 2-amino-4-fluorobutanoate;methyl 2-(2-fluoroethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(4-fluoro-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate.

Molecular Properties

Compound Name2-(2-fluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;5-[4-[[2-(2-fluoroethyl)-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;methyl 2-amino-4-fluorobutanoate;methyl 2-(2-fluoroethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(4-fluoro-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate
PubChem CID161116729
Molecular FormulaC90H98F7N13O20
Molecular Weight1814.83 g/mol
Exact Mass1813.69
IUPAC Name2-(2-fluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;5-[4-[[2-(2-fluoroethyl)-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;methyl 2-amino-4-fluorobutanoate;methyl 2-(2-fluoroethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(4-fluoro-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate
SMILESCNC(=O)c1ccc(N2CCN(Cc3ccc4nc(CCF)c(=O)[nH]c4c3)CC2)cn1.COC(=O)C(N)CCF.COC(=O)c1ccc(NC(CCF)C(=O)OC)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)CC(=O)C(CCF)=N2.COC(=O)c1ccc2c(c1)CC(=O)C(CCF)N2.O=C1Cc2cc(CO)ccc2N=C1CCF.O=Cc1ccc2c(c1)CC(=O)C(CCF)=N2
InChIInChI=1S/C22H25FN6O2.C13H15FN2O6.C13H14FNO3.C13H12FNO3.C12H12FNO2.C12H10FNO2.C5H10FNO2/c1-24-21(30)18-5-3-16(13-25-18)29-10-8-28(9-11-29)14-15-2-4-17-20(12-15)27-22(31)19(26-17)6-7-23;1-21-12(17)8-3-4-9(11(7-8)16(19)20)15-10(5-6-14)13(18)22-2;2*1-18-13(17)8-2-3-10-9(6-8)7-12(16)11(15-10)4-5-14;2*13-4-3-11-12(16)6-9-5-8(7-15)1-2-10(9)14-11;1-9-5(8)4(7)2-3-6/h2-5,12-13H,6-11,14H2,1H3,(H,24,30)(H,27,31);3-4,7,10,15H,5-6H2,1-2H3;2-3,6,11,15H,4-5,7H2,1H3;2-3,6H,4-5,7H2,1H3;1-2,5,15H,3-4,6-7H2;1-2,5,7H,3-4,6H2;4H,2-3,7H2,1H3
InChIKeyUKKKCWLDLMKHOP-UHFFFAOYSA-N
XLogP10.61
TPSA461.60 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds28
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001814.83
LogP ≤ 510.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(2-fluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;5-[4-[[2-(2-fluoroethyl)-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;methyl 2-amino-4-fluorobutanoate;methyl 2-(2-fluoroethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(4-fluoro-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;5-[4-[[2-(2-fluoroethyl)-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;methyl 2-amino-4-fluorobutanoate;methyl 2-(2-fluoroethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(4-fluoro-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate?
The IUPAC name of 2-(2-fluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;5-[4-[[2-(2-fluoroethyl)-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;methyl 2-amino-4-fluorobutanoate;methyl 2-(2-fluoroethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(4-fluoro-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate (CID 161116729) is 2-(2-fluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;5-[4-[[2-(2-fluoroethyl)-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;methyl 2-amino-4-fluorobutanoate;methyl 2-(2-fluoroethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(4-fluoro-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate.
What is the SMILES notation for 2-(2-fluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;5-[4-[[2-(2-fluoroethyl)-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;methyl 2-amino-4-fluorobutanoate;methyl 2-(2-fluoroethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(4-fluoro-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate?
The canonical SMILES for 2-(2-fluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;5-[4-[[2-(2-fluoroethyl)-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;methyl 2-amino-4-fluorobutanoate;methyl 2-(2-fluoroethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(4-fluoro-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate is CNC(=O)c1ccc(N2CCN(Cc3ccc4nc(CCF)c(=O)[nH]c4c3)CC2)cn1.COC(=O)C(N)CCF.COC(=O)c1ccc(NC(CCF)C(=O)OC)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)CC(=O)C(CCF)=N2.COC(=O)c1ccc2c(c1)CC(=O)C(CCF)N2.O=C1Cc2cc(CO)ccc2N=C1CCF.O=Cc1ccc2c(c1)CC(=O)C(CCF)=N2.
What is the InChIKey of 2-(2-fluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;5-[4-[[2-(2-fluoroethyl)-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;methyl 2-amino-4-fluorobutanoate;methyl 2-(2-fluoroethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(4-fluoro-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate?
The InChIKey is UKKKCWLDLMKHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2.C13H15FN2O6.C13H14FNO3.C13H12FNO3.C12H12FNO2.C12H10FNO2.C5H10FNO2/c1-24-21(30)18-5-3-16(13-25-18)29-10-8-28(9-11-29)14-15-2-4-17-20(12-15)27-22(31)19(26-17)6-7-23;1-21-12(17)8-3-4-9(11(7-8)16(19)20)15-10(5-6-14)13(18)22-2;2*1-18-13(17)8-2-3-10-9(6-8)7-12(16)11(15-10)4-5-14;2*13-4-3-11-12(16)6-9-5-8(7-15)1-2-10(9)14-11;1-9-5(8)4(7)2-3-6/h2-5,12-13H,6-11,14H2,1H3,(H,24,30)(H,27,31);3-4,7,10,15H,5-6H2,1-2H3;2-3,6,11,15H,4-5,7H2,1H3;2-3,6H,4-5,7H2,1H3;1-2,5,15H,3-4,6-7H2;1-2,5,7H,3-4,6H2;4H,2-3,7H2,1H3.
What are the key properties of 2-(2-fluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;5-[4-[[2-(2-fluoroethyl)-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;methyl 2-amino-4-fluorobutanoate;methyl 2-(2-fluoroethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(4-fluoro-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate?
2-(2-fluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;5-[4-[[2-(2-fluoroethyl)-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;methyl 2-amino-4-fluorobutanoate;methyl 2-(2-fluoroethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(4-fluoro-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate has a molecular weight of 1814.83 g/mol, XLogP of 10.61, 28 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;5-[4-[[2-(2-fluoroethyl)-3-oxo-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;methyl 2-amino-4-fluorobutanoate;methyl 2-(2-fluoroethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(4-fluoro-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate is sourced from PubChem (CID 161116729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).