1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoic acid;methyl 3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoate

C54H37BrF6N12O7 — CID 164970026

IUPAC1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoic acid;methyl 3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoate
SMILESCOC(=O)c1cc(F)c(Cn2c(=O)[nH]c3cnc4nc(C)ccc4c32)c(F)c1.Cc1ccc2c(ncc3[nH]c(=O)n(Cc4c(F)cc(Br)cc4F)c32)n1.Cc1ccc2c(ncc3[nH]c(=O)n(Cc4c(F)cc(C(=O)O)cc4F)c32)n1
InChIInChI=1S/C19H14F2N4O3.C18H12F2N4O3.C17H11BrF2N4O/c1-9-3-4-11-16-15(7-22-17(11)23-9)24-19(27)25(16)8-12-13(20)5-10(6-14(12)21)18(26)28-2;1-8-2-3-10-15-14(6-21-16(10)22-8)23-18(27)24(15)7-11-12(19)4-9(17(25)26)5-13(11)20;1-8-2-3-10-15-14(6-21-16(10)22-8)23-17(25)24(15)7-11-12(19)4-9(18)5-13(11)20/h3-7H,8H2,1-2H3,(H,24,27);2-6H,7H2,1H3,(H,23,27)(H,25,26);2-6H,7H2,1H3,(H,23,25)
InChIKeyCZOVNDXSWOKZQU-UHFFFAOYSA-N
MW1159.86 g/mol
LogP8.97
Rot. Bonds8

About 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoic acid;methyl 3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoate

1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoic acid;methyl 3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoate (PubChem CID 164970026) has the molecular formula C54H37BrF6N12O7 and a molecular weight of 1159.86 g/mol. Its IUPAC name is 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoic acid;methyl 3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoic acid;methyl 3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoate
PubChem CID164970026
Molecular FormulaC54H37BrF6N12O7
Molecular Weight1159.86 g/mol
Exact Mass1158.20
IUPAC Name1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoic acid;methyl 3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoate
SMILESCOC(=O)c1cc(F)c(Cn2c(=O)[nH]c3cnc4nc(C)ccc4c32)c(F)c1.Cc1ccc2c(ncc3[nH]c(=O)n(Cc4c(F)cc(Br)cc4F)c32)n1.Cc1ccc2c(ncc3[nH]c(=O)n(Cc4c(F)cc(C(=O)O)cc4F)c32)n1
InChIInChI=1S/C19H14F2N4O3.C18H12F2N4O3.C17H11BrF2N4O/c1-9-3-4-11-16-15(7-22-17(11)23-9)24-19(27)25(16)8-12-13(20)5-10(6-14(12)21)18(26)28-2;1-8-2-3-10-15-14(6-21-16(10)22-8)23-18(27)24(15)7-11-12(19)4-9(17(25)26)5-13(11)20;1-8-2-3-10-15-14(6-21-16(10)22-8)23-17(25)24(15)7-11-12(19)4-9(18)5-13(11)20/h3-7H,8H2,1-2H3,(H,24,27);2-6H,7H2,1H3,(H,23,27)(H,25,26);2-6H,7H2,1H3,(H,23,25)
InChIKeyCZOVNDXSWOKZQU-UHFFFAOYSA-N
XLogP8.97
TPSA254.31 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001159.86
LogP ≤ 58.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoic acid;methyl 3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoate with MolForge

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Related Compounds

4-[6-Bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
CID 160891889
benzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
CID 175904902
CID 157199965
CID 157199965
4-[[6-Amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]benzoic acid;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 158020678
azane;2-bromo-5-fluoropyridine;N-(5-fluoro-2-pyridinyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(3-methyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]benzoate
CID 158188749
benzyl (2S)-2-(1-bromo-8-methylimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-methyl-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;4-[8-methyl-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 158421067
4-[8-amino-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;benzyl (3R)-3-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (3R)-3-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
CID 159138732
benzyl (2S)-2-(1-bromo-8-methylimidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate;benzyl (2S)-2-[8-methyl-1-[4-[(4-propyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;4-(3-cyclohexyl-8-methylimidazo[1,5-a]pyrazin-1-yl)-N-(4-propyl-2-pyridinyl)benzamide
CID 159626490
Lithium;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;methyl 4-(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoate;hydroxide
CID 159657592
azane;2-bromo-5-fluoropyridine;N-(5-fluoro-2-pyridinyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoate
CID 160185272
azane;2-bromo-5-fluoropyridine;N-(5-fluoro-2-pyridinyl)-1-methylbenzimidazol-2-amine;1-[4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]phenyl]-2-hydroxyethanone;methane;1-methylbenzimidazol-2-amine;methyl 4-[[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]methyl]benzoate
CID 161045029
[4-[(2-Amino-4-pyridinyl)amino]phenyl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone;2,4-dibromopyridine;methane;methyl 4-aminobenzoate;methyl 4-[(2-bromo-4-pyridinyl)amino]benzoate
CID 161143572

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoic acid;methyl 3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoate?
The IUPAC name of 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoic acid;methyl 3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoate (CID 164970026) is 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoic acid;methyl 3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoate.
What is the SMILES notation for 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoic acid;methyl 3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoate?
The canonical SMILES for 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoic acid;methyl 3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoate is COC(=O)c1cc(F)c(Cn2c(=O)[nH]c3cnc4nc(C)ccc4c32)c(F)c1.Cc1ccc2c(ncc3[nH]c(=O)n(Cc4c(F)cc(Br)cc4F)c32)n1.Cc1ccc2c(ncc3[nH]c(=O)n(Cc4c(F)cc(C(=O)O)cc4F)c32)n1.
What is the InChIKey of 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoic acid;methyl 3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoate?
The InChIKey is CZOVNDXSWOKZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4O3.C18H12F2N4O3.C17H11BrF2N4O/c1-9-3-4-11-16-15(7-22-17(11)23-9)24-19(27)25(16)8-12-13(20)5-10(6-14(12)21)18(26)28-2;1-8-2-3-10-15-14(6-21-16(10)22-8)23-18(27)24(15)7-11-12(19)4-9(17(25)26)5-13(11)20;1-8-2-3-10-15-14(6-21-16(10)22-8)23-17(25)24(15)7-11-12(19)4-9(18)5-13(11)20/h3-7H,8H2,1-2H3,(H,24,27);2-6H,7H2,1H3,(H,23,27)(H,25,26);2-6H,7H2,1H3,(H,23,25).
What are the key properties of 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoic acid;methyl 3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoate?
1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoic acid;methyl 3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoate has a molecular weight of 1159.86 g/mol, XLogP of 8.97, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoic acid;methyl 3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]benzoate is sourced from PubChem (CID 164970026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).