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

C82H91ClF4N8O27 — CID 165082480

IUPAC2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;methyl 2-amino-3-hydroxybutanoate;methyl 2-(1,1-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;bis(methyl 2-(1-hydroxyethyl)-3-oxo-4H-quinoline-6-carboxylate);methyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride
SMILESCC(F)(F)C1=Nc2ccc(CO)cc2CC1=O.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
InChIInChI=1S/C13H11F2NO3.C13H16N2O7.C13H15NO4.2C13H13NO4.C12H11F2NO2.C5H11NO3.ClH/c1-13(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;/h3-5H,6H2,1-2H3;4-7,11,14,16H,1-3H3;3-5,7,12,14-15H,6H2,1-2H3;2*3-5,7,15H,6H2,1-2H3;2-4,16H,5-6H2,1H3;3-4,7H,6H2,1-2H3;1H
InChIKeyQRQCQEOMOVTNDA-UHFFFAOYSA-N
MW1732.10 g/mol
LogP7.23
Rot. Bonds18

About 2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;methyl 2-amino-3-hydroxybutanoate;methyl 2-(1,1-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;bis(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;methyl 2-amino-3-hydroxybutanoate;methyl 2-(1,1-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;bis(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 165082480) has the molecular formula C82H91ClF4N8O27 and a molecular weight of 1732.10 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;methyl 2-amino-3-hydroxybutanoate;methyl 2-(1,1-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;bis(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 Name2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;methyl 2-amino-3-hydroxybutanoate;methyl 2-(1,1-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;bis(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 CID165082480
Molecular FormulaC82H91ClF4N8O27
Molecular Weight1732.10 g/mol
Exact Mass1730.56
IUPAC Name2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;methyl 2-amino-3-hydroxybutanoate;methyl 2-(1,1-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;bis(methyl 2-(1-hydroxyethyl)-3-oxo-4H-quinoline-6-carboxylate);methyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride
SMILESCC(F)(F)C1=Nc2ccc(CO)cc2CC1=O.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
InChIInChI=1S/C13H11F2NO3.C13H16N2O7.C13H15NO4.2C13H13NO4.C12H11F2NO2.C5H11NO3.ClH/c1-13(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;/h3-5H,6H2,1-2H3;4-7,11,14,16H,1-3H3;3-5,7,12,14-15H,6H2,1-2H3;2*3-5,7,15H,6H2,1-2H3;2-4,16H,5-6H2,1H3;3-4,7H,6H2,1-2H3;1H
InChIKeyQRQCQEOMOVTNDA-UHFFFAOYSA-N
XLogP7.23
TPSA533.49 Ų
H-Bond Donors9
H-Bond Acceptors34
Rotatable Bonds18
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001732.10
LogP ≤ 57.23
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze 2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;methyl 2-amino-3-hydroxybutanoate;methyl 2-(1,1-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;bis(methyl 2-(1-hydroxyethyl)-3-oxo-4H-quinoline-6-carboxylate);methyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;methyl 2-amino-3-hydroxybutanoate;methyl 2-(1,1-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;bis(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;methyl 2-amino-3-hydroxybutanoate;methyl 2-(1,1-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;bis(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 165082480) is 2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;methyl 2-amino-3-hydroxybutanoate;methyl 2-(1,1-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;bis(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;methyl 2-amino-3-hydroxybutanoate;methyl 2-(1,1-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;bis(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;methyl 2-amino-3-hydroxybutanoate;methyl 2-(1,1-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;bis(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.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;methyl 2-amino-3-hydroxybutanoate;methyl 2-(1,1-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;bis(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 QRQCQEOMOVTNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO3.C13H16N2O7.C13H15NO4.2C13H13NO4.C12H11F2NO2.C5H11NO3.ClH/c1-13(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;/h3-5H,6H2,1-2H3;4-7,11,14,16H,1-3H3;3-5,7,12,14-15H,6H2,1-2H3;2*3-5,7,15H,6H2,1-2H3;2-4,16H,5-6H2,1H3;3-4,7H,6H2,1-2H3;1H.
What are the key properties of 2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;methyl 2-amino-3-hydroxybutanoate;methyl 2-(1,1-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;bis(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;methyl 2-amino-3-hydroxybutanoate;methyl 2-(1,1-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;bis(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 1732.10 g/mol, XLogP of 7.23, 18 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4H-quinolin-3-one;methyl 2-amino-3-hydroxybutanoate;methyl 2-(1,1-difluoroethyl)-3-oxo-4H-quinoline-6-carboxylate;methyl 2-(1-hydroxyethyl)-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;bis(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 165082480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).