2-(2-fluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;2-(2-fluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;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

C92H100F7N11O20 — CID 165109919

About 2-(2-fluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;2-(2-fluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;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;2-(2-fluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;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 165109919) has the molecular formula C92H100F7N11O20 and a molecular weight of 1812.85 g/mol. Its IUPAC name is 2-(2-fluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;2-(2-fluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;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 Name: 2-(2-fluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;2-(2-fluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;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: 165109919
• Molecular Formula: C92H100F7N11O20
• Molecular Weight: 1812.85 g/mol
• Exact Mass: 1811.70
• IUPAC Name: 2-(2-fluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;2-(2-fluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;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
• SMILES: CCC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)CC(=O)C(CCF)=N4)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
• InChI: InChI=1S/C24H27FN4O2.C13H15FN2O6.C13H14FNO3.C13H12FNO3.C12H12FNO2.C12H10FNO2.C5H10FNO2/c1-2-23(30)21-6-4-19(15-26-21)29-11-9-28(10-12-29)16-17-3-5-20-18(13-17)14-24(31)22(27-20)7-8-25;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/h3-6,13,15H,2,7-12,14,16H2,1H3;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
• InChIKey: ZTRLSKKBADRVSV-UHFFFAOYSA-N
• XLogP: 12.66
• TPSA: 433.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 29
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1812.85
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

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'}

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;2-(2-fluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;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;2-(2-fluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;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 165109919) is 2-(2-fluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(2-fluoroethyl)-3-oxo-4H-quinoline-6-carbaldehyde;2-(2-fluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;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;2-(2-fluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;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;2-(2-fluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;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 CCC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)CC(=O)C(CCF)=N4)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;2-(2-fluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;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 ZTRLSKKBADRVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2.C13H15FN2O6.C13H14FNO3.C13H12FNO3.C12H12FNO2.C12H10FNO2.C5H10FNO2/c1-2-23(30)21-6-4-19(15-26-21)29-11-9-28(10-12-29)16-17-3-5-20-18(13-17)14-24(31)22(27-20)7-8-25;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/h3-6,13,15H,2,7-12,14,16H2,1H3;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;2-(2-fluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;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;2-(2-fluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;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 1812.85 g/mol, XLogP of 12.66, 29 rotatable bonds, 4 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;2-(2-fluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;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 165109919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).