6-(bromomethyl)-2-methoxy-5-methyl-4H-quinolin-3-one;tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-(difluoromethyl)-5-[4-[(2-methoxy-5-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide

C65H79BrF6N14O9 — CID 163841028

IUPAC6-(bromomethyl)-2-methoxy-5-methyl-4H-quinolin-3-one;tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-(difluoromethyl)-5-[4-[(2-methoxy-5-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)F)n1.CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3C)CC(=O)C(OC)=N4)CC2)c(C(F)F)n1.CNC(=O)c1ccc(N2CCNCC2)c(C(F)F)n1.COC1=Nc2ccc(CBr)c(C)c2CC1=O
InChIInChI=1S/C24H27F2N5O3.C17H24F2N4O3.C12H12BrNO2.C12H16F2N4O/c1-14-15(4-5-17-16(14)12-20(32)24(29-17)34-3)13-30-8-10-31(11-9-30)19-7-6-18(23(33)27-2)28-21(19)22(25)26;1-17(2,3)26-16(25)23-9-7-22(8-10-23)12-6-5-11(15(24)20-4)21-13(12)14(18)19;1-7-8(6-13)3-4-10-9(7)5-11(15)12(14-10)16-2;1-15-12(19)8-2-3-9(10(17-8)11(13)14)18-6-4-16-5-7-18/h4-7,22H,8-13H2,1-3H3,(H,27,33);5-6,14H,7-10H2,1-4H3,(H,20,24);3-4H,5-6H2,1-2H3;2-3,11,16H,4-7H2,1H3,(H,15,19)
InChIKeyOLZSXCMBTXBLRK-UHFFFAOYSA-N
MW1394.33 g/mol
LogP8.73
Rot. Bonds12

About 6-(bromomethyl)-2-methoxy-5-methyl-4H-quinolin-3-one;tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-(difluoromethyl)-5-[4-[(2-methoxy-5-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide

6-(bromomethyl)-2-methoxy-5-methyl-4H-quinolin-3-one;tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-(difluoromethyl)-5-[4-[(2-methoxy-5-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide (PubChem CID 163841028) has the molecular formula C65H79BrF6N14O9 and a molecular weight of 1394.33 g/mol. Its IUPAC name is 6-(bromomethyl)-2-methoxy-5-methyl-4H-quinolin-3-one;tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-(difluoromethyl)-5-[4-[(2-methoxy-5-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-(bromomethyl)-2-methoxy-5-methyl-4H-quinolin-3-one;tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-(difluoromethyl)-5-[4-[(2-methoxy-5-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
PubChem CID163841028
Molecular FormulaC65H79BrF6N14O9
Molecular Weight1394.33 g/mol
Exact Mass1392.52
IUPAC Name6-(bromomethyl)-2-methoxy-5-methyl-4H-quinolin-3-one;tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-(difluoromethyl)-5-[4-[(2-methoxy-5-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)F)n1.CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3C)CC(=O)C(OC)=N4)CC2)c(C(F)F)n1.CNC(=O)c1ccc(N2CCNCC2)c(C(F)F)n1.COC1=Nc2ccc(CBr)c(C)c2CC1=O
InChIInChI=1S/C24H27F2N5O3.C17H24F2N4O3.C12H12BrNO2.C12H16F2N4O/c1-14-15(4-5-17-16(14)12-20(32)24(29-17)34-3)13-30-8-10-31(11-9-30)19-7-6-18(23(33)27-2)28-21(19)22(25)26;1-17(2,3)26-16(25)23-9-7-22(8-10-23)12-6-5-11(15(24)20-4)21-13(12)14(18)19;1-7-8(6-13)3-4-10-9(7)5-11(15)12(14-10)16-2;1-15-12(19)8-2-3-9(10(17-8)11(13)14)18-6-4-16-5-7-18/h4-7,22H,8-13H2,1-3H3,(H,27,33);5-6,14H,7-10H2,1-4H3,(H,20,24);3-4H,5-6H2,1-2H3;2-3,11,16H,4-7H2,1H3,(H,15,19)
InChIKeyOLZSXCMBTXBLRK-UHFFFAOYSA-N
XLogP8.73
TPSA257.82 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001394.33
LogP ≤ 58.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 6-(bromomethyl)-2-methoxy-5-methyl-4H-quinolin-3-one;tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-(difluoromethyl)-5-[4-[(2-methoxy-5-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide with MolForge

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Related Compounds

6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[6-(methylcarbamoyl)-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-ethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide;N-methyl-5-piperazin-1-yl-6-(trifluoromethyl)pyridine-2-carboxamide
CID 158016600
7-(bromomethyl)-3-(1,1-difluoroethyl)-8-fluoro-1H-quinoxalin-2-one;5-[4-[[2-(1,1-difluoroethyl)-5-fluoro-3-oxo-4H-quinolin-6-yl]methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide
CID 163978494
6-(difluoromethyl)-5-[4-[(2-methoxy-5-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 163841029
6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;6-(difluoromethyl)-5-[4-[(2-ethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
CID 159172404
6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;6-ethyl-5-[4-[(2-ethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-ethyl-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
CID 159599989
6-(bromomethyl)-2-methoxy-5-methyl-4H-quinolin-3-one;6-fluoro-5-[4-[(2-methoxy-5-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-fluoro-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
CID 163606107
6-(bromomethyl)-2,5-dimethyl-4H-quinolin-3-one;6-(difluoromethyl)-5-[4-[(2,5-dimethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
CID 163627128
7-(bromomethyl)-8-fluoro-3-(1-fluoroethyl)-1H-quinoxalin-2-one;N,6-dimethyl-5-piperazin-1-ylpyridine-2-carboxamide;5-[4-[[5-fluoro-2-[(1R)-1-fluoroethyl]-3-oxo-4H-quinolin-6-yl]methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;5-[4-[[5-fluoro-2-[(1S)-1-fluoroethyl]-3-oxo-4H-quinolin-6-yl]methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide
CID 164008998
6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-formyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-(difluoromethyl)-5-[4-[(2-ethyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide
CID 164972038

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-2-methoxy-5-methyl-4H-quinolin-3-one;tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-(difluoromethyl)-5-[4-[(2-methoxy-5-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide?
The IUPAC name of 6-(bromomethyl)-2-methoxy-5-methyl-4H-quinolin-3-one;tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-(difluoromethyl)-5-[4-[(2-methoxy-5-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide (CID 163841028) is 6-(bromomethyl)-2-methoxy-5-methyl-4H-quinolin-3-one;tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-(difluoromethyl)-5-[4-[(2-methoxy-5-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide.
What is the SMILES notation for 6-(bromomethyl)-2-methoxy-5-methyl-4H-quinolin-3-one;tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-(difluoromethyl)-5-[4-[(2-methoxy-5-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide?
The canonical SMILES for 6-(bromomethyl)-2-methoxy-5-methyl-4H-quinolin-3-one;tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-(difluoromethyl)-5-[4-[(2-methoxy-5-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)F)n1.CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3C)CC(=O)C(OC)=N4)CC2)c(C(F)F)n1.CNC(=O)c1ccc(N2CCNCC2)c(C(F)F)n1.COC1=Nc2ccc(CBr)c(C)c2CC1=O.
What is the InChIKey of 6-(bromomethyl)-2-methoxy-5-methyl-4H-quinolin-3-one;tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-(difluoromethyl)-5-[4-[(2-methoxy-5-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide?
The InChIKey is OLZSXCMBTXBLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O3.C17H24F2N4O3.C12H12BrNO2.C12H16F2N4O/c1-14-15(4-5-17-16(14)12-20(32)24(29-17)34-3)13-30-8-10-31(11-9-30)19-7-6-18(23(33)27-2)28-21(19)22(25)26;1-17(2,3)26-16(25)23-9-7-22(8-10-23)12-6-5-11(15(24)20-4)21-13(12)14(18)19;1-7-8(6-13)3-4-10-9(7)5-11(15)12(14-10)16-2;1-15-12(19)8-2-3-9(10(17-8)11(13)14)18-6-4-16-5-7-18/h4-7,22H,8-13H2,1-3H3,(H,27,33);5-6,14H,7-10H2,1-4H3,(H,20,24);3-4H,5-6H2,1-2H3;2-3,11,16H,4-7H2,1H3,(H,15,19).
What are the key properties of 6-(bromomethyl)-2-methoxy-5-methyl-4H-quinolin-3-one;tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-(difluoromethyl)-5-[4-[(2-methoxy-5-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide?
6-(bromomethyl)-2-methoxy-5-methyl-4H-quinolin-3-one;tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-(difluoromethyl)-5-[4-[(2-methoxy-5-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide has a molecular weight of 1394.33 g/mol, XLogP of 8.73, 12 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-2-methoxy-5-methyl-4H-quinolin-3-one;tert-butyl 4-[2-(difluoromethyl)-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;6-(difluoromethyl)-5-[4-[(2-methoxy-5-methyl-3-oxo-4H-quinolin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide;6-(difluoromethyl)-N-methyl-5-piperazin-1-ylpyridine-2-carboxamide is sourced from PubChem (CID 163841028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).