1-bromo-2,4-difluoro-3-nitrobenzene;7-bromo-8-fluoro-3-methyl-3,4-dihydro-1H-quinoxalin-2-one;7-bromo-8-fluoro-3-methyl-1H-quinoxalin-2-one;4-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline;7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;carbon dioxide;6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;8-fluoro-7-(hydroxymethyl)-3-methyl-1H-quinoxalin-2-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-aminopropanoate

C91H90Br5F10N21O16 — CID 163781150

IUPAC1-bromo-2,4-difluoro-3-nitrobenzene;7-bromo-8-fluoro-3-methyl-3,4-dihydro-1H-quinoxalin-2-one;7-bromo-8-fluoro-3-methyl-1H-quinoxalin-2-one;4-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline;7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;carbon dioxide;6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;8-fluoro-7-(hydroxymethyl)-3-methyl-1H-quinoxalin-2-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-aminopropanoate
SMILESCC(C)Nc1ccc(Br)c(F)c1[N+](=O)[O-].CC1Nc2ccc(Br)c(F)c2NC1=O.CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3F)CC(=O)C(C)=N4)CC2)c(F)n1.CNC(=O)c1ccc(N2CCNCC2)c(F)n1.COC(=O)C(C)N.Cc1nc2ccc(Br)c(F)c2[nH]c1=O.Cc1nc2ccc(CBr)c(F)c2[nH]c1=O.Cc1nc2ccc(CO)c(F)c2[nH]c1=O.O=C=O.O=[N+]([O-])c1c(F)ccc(Br)c1F
InChIInChI=1S/C22H23F2N5O2.C11H15FN4O.C10H8BrFN2O.C10H9FN2O2.C9H10BrFN2O2.C9H8BrFN2O.C9H6BrFN2O.C6H2BrF2NO2.C4H9NO2.CO2/c1-13-19(30)11-15-16(26-13)4-3-14(20(15)23)12-28-7-9-29(10-8-28)18-6-5-17(22(31)25-2)27-21(18)24;1-13-11(17)8-2-3-9(10(12)15-8)16-6-4-14-5-7-16;1-5-10(15)14-9-7(13-5)3-2-6(4-11)8(9)12;1-5-10(15)13-9-7(12-5)3-2-6(4-14)8(9)11;1-5(2)12-7-4-3-6(10)8(11)9(7)13(14)15;2*1-4-9(14)13-8-6(12-4)3-2-5(10)7(8)11;7-3-1-2-4(8)6(5(3)9)10(11)12;1-3(5)4(6)7-2;2-1-3/h3-6H,7-12H2,1-2H3,(H,25,31);2-3,14H,4-7H2,1H3,(H,13,17);2-3H,4H2,1H3,(H,14,15);2-3,14H,4H2,1H3,(H,13,15);3-5,12H,1-2H3;2-4,12H,1H3,(H,13,14);2-3H,1H3,(H,13,14);1-2H;3H,5H2,1-2H3;
InChIKeyMORRBRZNIUAROY-UHFFFAOYSA-N
MW2323.35 g/mol
LogP14.73
Rot. Bonds13

About 1-bromo-2,4-difluoro-3-nitrobenzene;7-bromo-8-fluoro-3-methyl-3,4-dihydro-1H-quinoxalin-2-one;7-bromo-8-fluoro-3-methyl-1H-quinoxalin-2-one;4-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline;7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;carbon dioxide;6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;8-fluoro-7-(hydroxymethyl)-3-methyl-1H-quinoxalin-2-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-aminopropanoate

1-bromo-2,4-difluoro-3-nitrobenzene;7-bromo-8-fluoro-3-methyl-3,4-dihydro-1H-quinoxalin-2-one;7-bromo-8-fluoro-3-methyl-1H-quinoxalin-2-one;4-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline;7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;carbon dioxide;6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;8-fluoro-7-(hydroxymethyl)-3-methyl-1H-quinoxalin-2-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-aminopropanoate (PubChem CID 163781150) has the molecular formula C91H90Br5F10N21O16 and a molecular weight of 2323.35 g/mol. Its IUPAC name is 1-bromo-2,4-difluoro-3-nitrobenzene;7-bromo-8-fluoro-3-methyl-3,4-dihydro-1H-quinoxalin-2-one;7-bromo-8-fluoro-3-methyl-1H-quinoxalin-2-one;4-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline;7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;carbon dioxide;6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;8-fluoro-7-(hydroxymethyl)-3-methyl-1H-quinoxalin-2-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-aminopropanoate.

Molecular Properties

Compound Name1-bromo-2,4-difluoro-3-nitrobenzene;7-bromo-8-fluoro-3-methyl-3,4-dihydro-1H-quinoxalin-2-one;7-bromo-8-fluoro-3-methyl-1H-quinoxalin-2-one;4-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline;7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;carbon dioxide;6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;8-fluoro-7-(hydroxymethyl)-3-methyl-1H-quinoxalin-2-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-aminopropanoate
PubChem CID163781150
Molecular FormulaC91H90Br5F10N21O16
Molecular Weight2323.35 g/mol
Exact Mass2317.26
IUPAC Name1-bromo-2,4-difluoro-3-nitrobenzene;7-bromo-8-fluoro-3-methyl-3,4-dihydro-1H-quinoxalin-2-one;7-bromo-8-fluoro-3-methyl-1H-quinoxalin-2-one;4-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline;7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;carbon dioxide;6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;8-fluoro-7-(hydroxymethyl)-3-methyl-1H-quinoxalin-2-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-aminopropanoate
SMILESCC(C)Nc1ccc(Br)c(F)c1[N+](=O)[O-].CC1Nc2ccc(Br)c(F)c2NC1=O.CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3F)CC(=O)C(C)=N4)CC2)c(F)n1.CNC(=O)c1ccc(N2CCNCC2)c(F)n1.COC(=O)C(C)N.Cc1nc2ccc(Br)c(F)c2[nH]c1=O.Cc1nc2ccc(CBr)c(F)c2[nH]c1=O.Cc1nc2ccc(CO)c(F)c2[nH]c1=O.O=C=O.O=[N+]([O-])c1c(F)ccc(Br)c1F
InChIInChI=1S/C22H23F2N5O2.C11H15FN4O.C10H8BrFN2O.C10H9FN2O2.C9H10BrFN2O2.C9H8BrFN2O.C9H6BrFN2O.C6H2BrF2NO2.C4H9NO2.CO2/c1-13-19(30)11-15-16(26-13)4-3-14(20(15)23)12-28-7-9-29(10-8-28)18-6-5-17(22(31)25-2)27-21(18)24;1-13-11(17)8-2-3-9(10(12)15-8)16-6-4-14-5-7-16;1-5-10(15)14-9-7(13-5)3-2-6(4-11)8(9)12;1-5-10(15)13-9-7(12-5)3-2-6(4-14)8(9)11;1-5(2)12-7-4-3-6(10)8(11)9(7)13(14)15;2*1-4-9(14)13-8-6(12-4)3-2-5(10)7(8)11;7-3-1-2-4(8)6(5(3)9)10(11)12;1-3(5)4(6)7-2;2-1-3/h3-6H,7-12H2,1-2H3,(H,25,31);2-3,14H,4-7H2,1H3,(H,13,17);2-3H,4H2,1H3,(H,14,15);2-3,14H,4H2,1H3,(H,13,15);3-5,12H,1-2H3;2-4,12H,1H3,(H,13,14);2-3H,1H3,(H,13,14);1-2H;3H,5H2,1-2H3;
InChIKeyMORRBRZNIUAROY-UHFFFAOYSA-N
XLogP14.73
TPSA518.54 Ų
H-Bond Donors11
H-Bond Acceptors29
Rotatable Bonds13
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002323.35
LogP ≤ 514.73
H-Bond Donors ≤ 511
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;7-bromo-8-fluoro-3-methyl-3,4-dihydro-1H-quinoxalin-2-one;7-bromo-8-fluoro-3-methyl-1H-quinoxalin-2-one;4-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline;7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;carbon dioxide;6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;8-fluoro-7-(hydroxymethyl)-3-methyl-1H-quinoxalin-2-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-aminopropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,4-difluoro-3-nitrobenzene;7-bromo-8-fluoro-3-methyl-3,4-dihydro-1H-quinoxalin-2-one;7-bromo-8-fluoro-3-methyl-1H-quinoxalin-2-one;4-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline;7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;carbon dioxide;6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;8-fluoro-7-(hydroxymethyl)-3-methyl-1H-quinoxalin-2-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-aminopropanoate?
The IUPAC name of 1-bromo-2,4-difluoro-3-nitrobenzene;7-bromo-8-fluoro-3-methyl-3,4-dihydro-1H-quinoxalin-2-one;7-bromo-8-fluoro-3-methyl-1H-quinoxalin-2-one;4-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline;7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;carbon dioxide;6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;8-fluoro-7-(hydroxymethyl)-3-methyl-1H-quinoxalin-2-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-aminopropanoate (CID 163781150) is 1-bromo-2,4-difluoro-3-nitrobenzene;7-bromo-8-fluoro-3-methyl-3,4-dihydro-1H-quinoxalin-2-one;7-bromo-8-fluoro-3-methyl-1H-quinoxalin-2-one;4-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline;7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;carbon dioxide;6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;8-fluoro-7-(hydroxymethyl)-3-methyl-1H-quinoxalin-2-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-aminopropanoate.
What is the SMILES notation for 1-bromo-2,4-difluoro-3-nitrobenzene;7-bromo-8-fluoro-3-methyl-3,4-dihydro-1H-quinoxalin-2-one;7-bromo-8-fluoro-3-methyl-1H-quinoxalin-2-one;4-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline;7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;carbon dioxide;6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;8-fluoro-7-(hydroxymethyl)-3-methyl-1H-quinoxalin-2-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-aminopropanoate?
The canonical SMILES for 1-bromo-2,4-difluoro-3-nitrobenzene;7-bromo-8-fluoro-3-methyl-3,4-dihydro-1H-quinoxalin-2-one;7-bromo-8-fluoro-3-methyl-1H-quinoxalin-2-one;4-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline;7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;carbon dioxide;6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;8-fluoro-7-(hydroxymethyl)-3-methyl-1H-quinoxalin-2-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-aminopropanoate is CC(C)Nc1ccc(Br)c(F)c1[N+](=O)[O-].CC1Nc2ccc(Br)c(F)c2NC1=O.CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3F)CC(=O)C(C)=N4)CC2)c(F)n1.CNC(=O)c1ccc(N2CCNCC2)c(F)n1.COC(=O)C(C)N.Cc1nc2ccc(Br)c(F)c2[nH]c1=O.Cc1nc2ccc(CBr)c(F)c2[nH]c1=O.Cc1nc2ccc(CO)c(F)c2[nH]c1=O.O=C=O.O=[N+]([O-])c1c(F)ccc(Br)c1F.
What is the InChIKey of 1-bromo-2,4-difluoro-3-nitrobenzene;7-bromo-8-fluoro-3-methyl-3,4-dihydro-1H-quinoxalin-2-one;7-bromo-8-fluoro-3-methyl-1H-quinoxalin-2-one;4-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline;7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;carbon dioxide;6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;8-fluoro-7-(hydroxymethyl)-3-methyl-1H-quinoxalin-2-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-aminopropanoate?
The InChIKey is MORRBRZNIUAROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O2.C11H15FN4O.C10H8BrFN2O.C10H9FN2O2.C9H10BrFN2O2.C9H8BrFN2O.C9H6BrFN2O.C6H2BrF2NO2.C4H9NO2.CO2/c1-13-19(30)11-15-16(26-13)4-3-14(20(15)23)12-28-7-9-29(10-8-28)18-6-5-17(22(31)25-2)27-21(18)24;1-13-11(17)8-2-3-9(10(12)15-8)16-6-4-14-5-7-16;1-5-10(15)14-9-7(13-5)3-2-6(4-11)8(9)12;1-5-10(15)13-9-7(12-5)3-2-6(4-14)8(9)11;1-5(2)12-7-4-3-6(10)8(11)9(7)13(14)15;2*1-4-9(14)13-8-6(12-4)3-2-5(10)7(8)11;7-3-1-2-4(8)6(5(3)9)10(11)12;1-3(5)4(6)7-2;2-1-3/h3-6H,7-12H2,1-2H3,(H,25,31);2-3,14H,4-7H2,1H3,(H,13,17);2-3H,4H2,1H3,(H,14,15);2-3,14H,4H2,1H3,(H,13,15);3-5,12H,1-2H3;2-4,12H,1H3,(H,13,14);2-3H,1H3,(H,13,14);1-2H;3H,5H2,1-2H3;.
What are the key properties of 1-bromo-2,4-difluoro-3-nitrobenzene;7-bromo-8-fluoro-3-methyl-3,4-dihydro-1H-quinoxalin-2-one;7-bromo-8-fluoro-3-methyl-1H-quinoxalin-2-one;4-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline;7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;carbon dioxide;6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;8-fluoro-7-(hydroxymethyl)-3-methyl-1H-quinoxalin-2-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-aminopropanoate?
1-bromo-2,4-difluoro-3-nitrobenzene;7-bromo-8-fluoro-3-methyl-3,4-dihydro-1H-quinoxalin-2-one;7-bromo-8-fluoro-3-methyl-1H-quinoxalin-2-one;4-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline;7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;carbon dioxide;6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;8-fluoro-7-(hydroxymethyl)-3-methyl-1H-quinoxalin-2-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-aminopropanoate has a molecular weight of 2323.35 g/mol, XLogP of 14.73, 13 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,4-difluoro-3-nitrobenzene;7-bromo-8-fluoro-3-methyl-3,4-dihydro-1H-quinoxalin-2-one;7-bromo-8-fluoro-3-methyl-1H-quinoxalin-2-one;4-bromo-3-fluoro-2-nitro-N-propan-2-ylaniline;7-(bromomethyl)-8-fluoro-3-methyl-1H-quinoxalin-2-one;carbon dioxide;6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;8-fluoro-7-(hydroxymethyl)-3-methyl-1H-quinoxalin-2-one;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide;methyl 2-aminopropanoate is sourced from PubChem (CID 163781150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).