1-bromo-2,4-difluoro-3-nitrobenzene;6-bromo-5-fluoro-2-propan-2-yl-2,4-dihydro-1H-quinolin-3-one;6-bromo-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-(bromomethyl)-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-5-[4-[(5-fluoro-3-oxo-2-propan-2-yl-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;5-fluoro-6-(hydroxymethyl)-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-amino-3-methylbutanoate;methyl 2-(4-bromo-3-fluoro-2-nitroanilino)-3-methylbutanoate

C109H122Br5F10N17O16 — CID 163990744

IUPAC1-bromo-2,4-difluoro-3-nitrobenzene;6-bromo-5-fluoro-2-propan-2-yl-2,4-dihydro-1H-quinolin-3-one;6-bromo-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-(bromomethyl)-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-5-[4-[(5-fluoro-3-oxo-2-propan-2-yl-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;5-fluoro-6-(hydroxymethyl)-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-amino-3-methylbutanoate;methyl 2-(4-bromo-3-fluoro-2-nitroanilino)-3-methylbutanoate
SMILESCC(C)C1=Nc2ccc(Br)c(F)c2CC1=O.CC(C)C1=Nc2ccc(CBr)c(F)c2CC1=O.CC(C)C1=Nc2ccc(CO)c(F)c2CC1=O.CC(C)C1Nc2ccc(Br)c(F)c2CC1=O.CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3F)CC(=O)C(C(C)C)=N4)CC2)c(F)n1.CNC(=O)c1ccc(N2CCNCC2)c(F)n1.COC(=O)C(N)C(C)C.COC(=O)C(Nc1ccc(Br)c(F)c1[N+](=O)[O-])C(C)C.O=[N+]([O-])c1c(F)ccc(Br)c1F
InChIInChI=1S/C24H27F2N5O2.C13H13BrFNO.C13H14FNO2.C12H14BrFN2O4.C12H13BrFNO.C12H11BrFNO.C11H15FN4O.C6H2BrF2NO2.C6H13NO2/c1-14(2)22-20(32)12-16-17(28-22)5-4-15(21(16)25)13-30-8-10-31(11-9-30)19-7-6-18(24(33)27-3)29-23(19)26;1-7(2)13-11(17)5-9-10(16-13)4-3-8(6-14)12(9)15;1-7(2)13-11(17)5-9-10(15-13)4-3-8(6-16)12(9)14;1-6(2)10(12(17)20-3)15-8-5-4-7(13)9(14)11(8)16(18)19;2*1-6(2)12-10(16)5-7-9(15-12)4-3-8(13)11(7)14;1-13-11(17)8-2-3-9(10(12)15-8)16-6-4-14-5-7-16;7-3-1-2-4(8)6(5(3)9)10(11)12;1-4(2)5(7)6(8)9-3/h4-7,14H,8-13H2,1-3H3,(H,27,33);3-4,7H,5-6H2,1-2H3;3-4,7,16H,5-6H2,1-2H3;4-6,10,15H,1-3H3;3-4,6,12,15H,5H2,1-2H3;3-4,6H,5H2,1-2H3;2-3,14H,4-7H2,1H3,(H,13,17);1-2H;4-5H,7H2,1-3H3
InChIKeyUAKWQUYDOGYXAI-UHFFFAOYSA-N
MW2515.78 g/mol
LogP21.11
Rot. Bonds21

About 1-bromo-2,4-difluoro-3-nitrobenzene;6-bromo-5-fluoro-2-propan-2-yl-2,4-dihydro-1H-quinolin-3-one;6-bromo-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-(bromomethyl)-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-5-[4-[(5-fluoro-3-oxo-2-propan-2-yl-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;5-fluoro-6-(hydroxymethyl)-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-amino-3-methylbutanoate;methyl 2-(4-bromo-3-fluoro-2-nitroanilino)-3-methylbutanoate

1-bromo-2,4-difluoro-3-nitrobenzene;6-bromo-5-fluoro-2-propan-2-yl-2,4-dihydro-1H-quinolin-3-one;6-bromo-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-(bromomethyl)-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-5-[4-[(5-fluoro-3-oxo-2-propan-2-yl-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;5-fluoro-6-(hydroxymethyl)-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-amino-3-methylbutanoate;methyl 2-(4-bromo-3-fluoro-2-nitroanilino)-3-methylbutanoate (PubChem CID 163990744) has the molecular formula C109H122Br5F10N17O16 and a molecular weight of 2515.78 g/mol. Its IUPAC name is 1-bromo-2,4-difluoro-3-nitrobenzene;6-bromo-5-fluoro-2-propan-2-yl-2,4-dihydro-1H-quinolin-3-one;6-bromo-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-(bromomethyl)-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-5-[4-[(5-fluoro-3-oxo-2-propan-2-yl-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;5-fluoro-6-(hydroxymethyl)-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-amino-3-methylbutanoate;methyl 2-(4-bromo-3-fluoro-2-nitroanilino)-3-methylbutanoate.

Molecular Properties

Compound Name1-bromo-2,4-difluoro-3-nitrobenzene;6-bromo-5-fluoro-2-propan-2-yl-2,4-dihydro-1H-quinolin-3-one;6-bromo-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-(bromomethyl)-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-5-[4-[(5-fluoro-3-oxo-2-propan-2-yl-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;5-fluoro-6-(hydroxymethyl)-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-amino-3-methylbutanoate;methyl 2-(4-bromo-3-fluoro-2-nitroanilino)-3-methylbutanoate
PubChem CID163990744
Molecular FormulaC109H122Br5F10N17O16
Molecular Weight2515.78 g/mol
Exact Mass2509.50
IUPAC Name1-bromo-2,4-difluoro-3-nitrobenzene;6-bromo-5-fluoro-2-propan-2-yl-2,4-dihydro-1H-quinolin-3-one;6-bromo-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-(bromomethyl)-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-5-[4-[(5-fluoro-3-oxo-2-propan-2-yl-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;5-fluoro-6-(hydroxymethyl)-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-amino-3-methylbutanoate;methyl 2-(4-bromo-3-fluoro-2-nitroanilino)-3-methylbutanoate
SMILESCC(C)C1=Nc2ccc(Br)c(F)c2CC1=O.CC(C)C1=Nc2ccc(CBr)c(F)c2CC1=O.CC(C)C1=Nc2ccc(CO)c(F)c2CC1=O.CC(C)C1Nc2ccc(Br)c(F)c2CC1=O.CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3F)CC(=O)C(C(C)C)=N4)CC2)c(F)n1.CNC(=O)c1ccc(N2CCNCC2)c(F)n1.COC(=O)C(N)C(C)C.COC(=O)C(Nc1ccc(Br)c(F)c1[N+](=O)[O-])C(C)C.O=[N+]([O-])c1c(F)ccc(Br)c1F
InChIInChI=1S/C24H27F2N5O2.C13H13BrFNO.C13H14FNO2.C12H14BrFN2O4.C12H13BrFNO.C12H11BrFNO.C11H15FN4O.C6H2BrF2NO2.C6H13NO2/c1-14(2)22-20(32)12-16-17(28-22)5-4-15(21(16)25)13-30-8-10-31(11-9-30)19-7-6-18(24(33)27-3)29-23(19)26;1-7(2)13-11(17)5-9-10(16-13)4-3-8(6-14)12(9)15;1-7(2)13-11(17)5-9-10(15-13)4-3-8(6-16)12(9)14;1-6(2)10(12(17)20-3)15-8-5-4-7(13)9(14)11(8)16(18)19;2*1-6(2)12-10(16)5-7-9(15-12)4-3-8(13)11(7)14;1-13-11(17)8-2-3-9(10(12)15-8)16-6-4-14-5-7-16;7-3-1-2-4(8)6(5(3)9)10(11)12;1-4(2)5(7)6(8)9-3/h4-7,14H,8-13H2,1-3H3,(H,27,33);3-4,7H,5-6H2,1-2H3;3-4,7,16H,5-6H2,1-2H3;4-6,10,15H,1-3H3;3-4,6,12,15H,5H2,1-2H3;3-4,6H,5H2,1-2H3;2-3,14H,4-7H2,1H3,(H,13,17);1-2H;4-5H,7H2,1-3H3
InChIKeyUAKWQUYDOGYXAI-UHFFFAOYSA-N
XLogP21.11
TPSA449.71 Ų
H-Bond Donors7
H-Bond Acceptors29
Rotatable Bonds21
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002515.78
LogP ≤ 521.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-bromo-2,4-difluoro-3-nitrobenzene;6-bromo-5-fluoro-2-propan-2-yl-2,4-dihydro-1H-quinolin-3-one;6-bromo-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-(bromomethyl)-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-5-[4-[(5-fluoro-3-oxo-2-propan-2-yl-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;5-fluoro-6-(hydroxymethyl)-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-amino-3-methylbutanoate;methyl 2-(4-bromo-3-fluoro-2-nitroanilino)-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,4-difluoro-3-nitrobenzene;6-bromo-5-fluoro-2-propan-2-yl-2,4-dihydro-1H-quinolin-3-one;6-bromo-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-(bromomethyl)-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-5-[4-[(5-fluoro-3-oxo-2-propan-2-yl-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;5-fluoro-6-(hydroxymethyl)-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-amino-3-methylbutanoate;methyl 2-(4-bromo-3-fluoro-2-nitroanilino)-3-methylbutanoate?
The IUPAC name of 1-bromo-2,4-difluoro-3-nitrobenzene;6-bromo-5-fluoro-2-propan-2-yl-2,4-dihydro-1H-quinolin-3-one;6-bromo-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-(bromomethyl)-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-5-[4-[(5-fluoro-3-oxo-2-propan-2-yl-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;5-fluoro-6-(hydroxymethyl)-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-amino-3-methylbutanoate;methyl 2-(4-bromo-3-fluoro-2-nitroanilino)-3-methylbutanoate (CID 163990744) is 1-bromo-2,4-difluoro-3-nitrobenzene;6-bromo-5-fluoro-2-propan-2-yl-2,4-dihydro-1H-quinolin-3-one;6-bromo-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-(bromomethyl)-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-5-[4-[(5-fluoro-3-oxo-2-propan-2-yl-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;5-fluoro-6-(hydroxymethyl)-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-amino-3-methylbutanoate;methyl 2-(4-bromo-3-fluoro-2-nitroanilino)-3-methylbutanoate.
What is the SMILES notation for 1-bromo-2,4-difluoro-3-nitrobenzene;6-bromo-5-fluoro-2-propan-2-yl-2,4-dihydro-1H-quinolin-3-one;6-bromo-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-(bromomethyl)-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-5-[4-[(5-fluoro-3-oxo-2-propan-2-yl-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;5-fluoro-6-(hydroxymethyl)-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-amino-3-methylbutanoate;methyl 2-(4-bromo-3-fluoro-2-nitroanilino)-3-methylbutanoate?
The canonical SMILES for 1-bromo-2,4-difluoro-3-nitrobenzene;6-bromo-5-fluoro-2-propan-2-yl-2,4-dihydro-1H-quinolin-3-one;6-bromo-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-(bromomethyl)-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-5-[4-[(5-fluoro-3-oxo-2-propan-2-yl-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;5-fluoro-6-(hydroxymethyl)-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-amino-3-methylbutanoate;methyl 2-(4-bromo-3-fluoro-2-nitroanilino)-3-methylbutanoate is CC(C)C1=Nc2ccc(Br)c(F)c2CC1=O.CC(C)C1=Nc2ccc(CBr)c(F)c2CC1=O.CC(C)C1=Nc2ccc(CO)c(F)c2CC1=O.CC(C)C1Nc2ccc(Br)c(F)c2CC1=O.CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3F)CC(=O)C(C(C)C)=N4)CC2)c(F)n1.CNC(=O)c1ccc(N2CCNCC2)c(F)n1.COC(=O)C(N)C(C)C.COC(=O)C(Nc1ccc(Br)c(F)c1[N+](=O)[O-])C(C)C.O=[N+]([O-])c1c(F)ccc(Br)c1F.
What is the InChIKey of 1-bromo-2,4-difluoro-3-nitrobenzene;6-bromo-5-fluoro-2-propan-2-yl-2,4-dihydro-1H-quinolin-3-one;6-bromo-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-(bromomethyl)-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-5-[4-[(5-fluoro-3-oxo-2-propan-2-yl-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;5-fluoro-6-(hydroxymethyl)-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-amino-3-methylbutanoate;methyl 2-(4-bromo-3-fluoro-2-nitroanilino)-3-methylbutanoate?
The InChIKey is UAKWQUYDOGYXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O2.C13H13BrFNO.C13H14FNO2.C12H14BrFN2O4.C12H13BrFNO.C12H11BrFNO.C11H15FN4O.C6H2BrF2NO2.C6H13NO2/c1-14(2)22-20(32)12-16-17(28-22)5-4-15(21(16)25)13-30-8-10-31(11-9-30)19-7-6-18(24(33)27-3)29-23(19)26;1-7(2)13-11(17)5-9-10(16-13)4-3-8(6-14)12(9)15;1-7(2)13-11(17)5-9-10(15-13)4-3-8(6-16)12(9)14;1-6(2)10(12(17)20-3)15-8-5-4-7(13)9(14)11(8)16(18)19;2*1-6(2)12-10(16)5-7-9(15-12)4-3-8(13)11(7)14;1-13-11(17)8-2-3-9(10(12)15-8)16-6-4-14-5-7-16;7-3-1-2-4(8)6(5(3)9)10(11)12;1-4(2)5(7)6(8)9-3/h4-7,14H,8-13H2,1-3H3,(H,27,33);3-4,7H,5-6H2,1-2H3;3-4,7,16H,5-6H2,1-2H3;4-6,10,15H,1-3H3;3-4,6,12,15H,5H2,1-2H3;3-4,6H,5H2,1-2H3;2-3,14H,4-7H2,1H3,(H,13,17);1-2H;4-5H,7H2,1-3H3.
What are the key properties of 1-bromo-2,4-difluoro-3-nitrobenzene;6-bromo-5-fluoro-2-propan-2-yl-2,4-dihydro-1H-quinolin-3-one;6-bromo-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-(bromomethyl)-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-5-[4-[(5-fluoro-3-oxo-2-propan-2-yl-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;5-fluoro-6-(hydroxymethyl)-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-amino-3-methylbutanoate;methyl 2-(4-bromo-3-fluoro-2-nitroanilino)-3-methylbutanoate?
1-bromo-2,4-difluoro-3-nitrobenzene;6-bromo-5-fluoro-2-propan-2-yl-2,4-dihydro-1H-quinolin-3-one;6-bromo-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-(bromomethyl)-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-5-[4-[(5-fluoro-3-oxo-2-propan-2-yl-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;5-fluoro-6-(hydroxymethyl)-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-amino-3-methylbutanoate;methyl 2-(4-bromo-3-fluoro-2-nitroanilino)-3-methylbutanoate has a molecular weight of 2515.78 g/mol, XLogP of 21.11, 21 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,4-difluoro-3-nitrobenzene;6-bromo-5-fluoro-2-propan-2-yl-2,4-dihydro-1H-quinolin-3-one;6-bromo-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-(bromomethyl)-5-fluoro-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-5-[4-[(5-fluoro-3-oxo-2-propan-2-yl-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;5-fluoro-6-(hydroxymethyl)-2-propan-2-yl-4H-quinolin-3-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-amino-3-methylbutanoate;methyl 2-(4-bromo-3-fluoro-2-nitroanilino)-3-methylbutanoate is sourced from PubChem (CID 163990744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).