2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(1,1-difluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;methyl 2-acetyl-3-oxo-4H-quinoline-6-carboxylate;methyl 2-amino-3-oxobutanoate;methyl 2-(1,1-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride

C106H113ClF6N12O29 — CID 157402364

About 2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(1,1-difluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;methyl 2-acetyl-3-oxo-4H-quinoline-6-carboxylate;methyl 2-amino-3-oxobutanoate;methyl 2-(1,1-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride

2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(1,1-difluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;methyl 2-acetyl-3-oxo-4H-quinoline-6-carboxylate;methyl 2-amino-3-oxobutanoate;methyl 2-(1,1-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride (PubChem CID 157402364) has the molecular formula C106H113ClF6N12O29 and a molecular weight of 2168.57 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(1,1-difluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;methyl 2-acetyl-3-oxo-4H-quinoline-6-carboxylate;methyl 2-amino-3-oxobutanoate;methyl 2-(1,1-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride.

Molecular Properties

• Compound Name: 2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(1,1-difluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;methyl 2-acetyl-3-oxo-4H-quinoline-6-carboxylate;methyl 2-amino-3-oxobutanoate;methyl 2-(1,1-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride
• PubChem CID: 157402364
• Molecular Formula: C106H113ClF6N12O29
• Molecular Weight: 2168.57 g/mol
• Exact Mass: 2166.73
• IUPAC Name: 2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(1,1-difluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;methyl 2-acetyl-3-oxo-4H-quinoline-6-carboxylate;methyl 2-amino-3-oxobutanoate;methyl 2-(1,1-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride
• SMILES: CC(F)(F)C1=Nc2ccc(CO)cc2CC1=O.CCC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)CC(=O)C(C(C)(F)F)=N4)CC2)cn1.COC(=O)C(N)C(C)=O.COC(=O)c1ccc(NC(C(=O)OC)C(C)O)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)CC(=O)C(C(C)(F)F)=N2.COC(=O)c1ccc2c(c1)CC(=O)C(C(C)=O)=N2.COC(=O)c1ccc2c(c1)CC(=O)C(C(C)O)=N2.COC(=O)c1ccc2c(c1)CC(=O)C(C(C)O)N2.Cl
• InChI: InChI=1S/C24H26F2N4O2.C13H11F2NO3.C13H16N2O7.C13H15NO4.C13H13NO4.C13H11NO4.C12H11F2NO2.C5H9NO3.ClH/c1-3-21(31)20-7-5-18(14-27-20)30-10-8-29(9-11-30)15-16-4-6-19-17(12-16)13-22(32)23(28-19)24(2,25)26;1-13(14,15)11-10(17)6-8-5-7(12(18)19-2)3-4-9(8)16-11;1-7(16)11(13(18)22-3)14-9-5-4-8(12(17)21-2)6-10(9)15(19)20;3*1-7(15)12-11(16)6-9-5-8(13(17)18-2)3-4-10(9)14-12;1-12(13,14)11-10(17)5-8-4-7(6-16)2-3-9(8)15-11;1-3(7)4(6)5(8)9-2;/h4-7,12,14H,3,8-11,13,15H2,1-2H3;3-5H,6H2,1-2H3;4-7,11,14,16H,1-3H3;3-5,7,12,14-15H,6H2,1-2H3;3-5,7,15H,6H2,1-2H3;3-5H,6H2,1-2H3;2-4,16H,5-6H2,1H3;4H,6H2,1-2H3;1H
• InChIKey: POAKNMFNBWZEGV-UHFFFAOYSA-N
• XLogP: 11.49
• TPSA: 593.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 40
• Rotatable Bonds: 24
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2168.57
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-(1,1-difluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(1,1-difluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;methyl 2-acetyl-3-oxo-4H-quinoline-6-carboxylate;methyl 2-amino-3-oxobutanoate;methyl 2-(1,1-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride?

The IUPAC name of 2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(1,1-difluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;methyl 2-acetyl-3-oxo-4H-quinoline-6-carboxylate;methyl 2-amino-3-oxobutanoate;methyl 2-(1,1-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride (CID 157402364) is 2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(1,1-difluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;methyl 2-acetyl-3-oxo-4H-quinoline-6-carboxylate;methyl 2-amino-3-oxobutanoate;methyl 2-(1,1-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride.

What is the SMILES notation for 2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(1,1-difluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;methyl 2-acetyl-3-oxo-4H-quinoline-6-carboxylate;methyl 2-amino-3-oxobutanoate;methyl 2-(1,1-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride?

The canonical SMILES for 2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(1,1-difluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;methyl 2-acetyl-3-oxo-4H-quinoline-6-carboxylate;methyl 2-amino-3-oxobutanoate;methyl 2-(1,1-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride is CC(F)(F)C1=Nc2ccc(CO)cc2CC1=O.CCC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)CC(=O)C(C(C)(F)F)=N4)CC2)cn1.COC(=O)C(N)C(C)=O.COC(=O)c1ccc(NC(C(=O)OC)C(C)O)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)CC(=O)C(C(C)(F)F)=N2.COC(=O)c1ccc2c(c1)CC(=O)C(C(C)=O)=N2.COC(=O)c1ccc2c(c1)CC(=O)C(C(C)O)=N2.COC(=O)c1ccc2c(c1)CC(=O)C(C(C)O)N2.Cl.

What is the InChIKey of 2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(1,1-difluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;methyl 2-acetyl-3-oxo-4H-quinoline-6-carboxylate;methyl 2-amino-3-oxobutanoate;methyl 2-(1,1-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride?

The InChIKey is POAKNMFNBWZEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O2.C13H11F2NO3.C13H16N2O7.C13H15NO4.C13H13NO4.C13H11NO4.C12H11F2NO2.C5H9NO3.ClH/c1-3-21(31)20-7-5-18(14-27-20)30-10-8-29(9-11-30)15-16-4-6-19-17(12-16)13-22(32)23(28-19)24(2,25)26;1-13(14,15)11-10(17)6-8-5-7(12(18)19-2)3-4-9(8)16-11;1-7(16)11(13(18)22-3)14-9-5-4-8(12(17)21-2)6-10(9)15(19)20;3*1-7(15)12-11(16)6-9-5-8(13(17)18-2)3-4-10(9)14-12;1-12(13,14)11-10(17)5-8-4-7(6-16)2-3-9(8)15-11;1-3(7)4(6)5(8)9-2;/h4-7,12,14H,3,8-11,13,15H2,1-2H3;3-5H,6H2,1-2H3;4-7,11,14,16H,1-3H3;3-5,7,12,14-15H,6H2,1-2H3;3-5,7,15H,6H2,1-2H3;3-5H,6H2,1-2H3;2-4,16H,5-6H2,1H3;4H,6H2,1-2H3;1H.

What are the key properties of 2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(1,1-difluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;methyl 2-acetyl-3-oxo-4H-quinoline-6-carboxylate;methyl 2-amino-3-oxobutanoate;methyl 2-(1,1-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride?

2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(1,1-difluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;methyl 2-acetyl-3-oxo-4H-quinoline-6-carboxylate;methyl 2-amino-3-oxobutanoate;methyl 2-(1,1-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride has a molecular weight of 2168.57 g/mol, XLogP of 11.49, 24 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;2-(1,1-difluoroethyl)-6-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;methyl 2-acetyl-3-oxo-4H-quinoline-6-carboxylate;methyl 2-amino-3-oxobutanoate;methyl 2-(1,1-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride is sourced from PubChem (CID 157402364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).