1-(4-fluoro-3-methylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one;9-(6-isocyano-3-pyridinyl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

C89H71F4N13O5 — CID 158641441

IUPAC1-(4-fluoro-3-methylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one;9-(6-isocyano-3-pyridinyl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESCc1cc(-n2c(=O)ccc3cnc4ccc(C5=Cc6cc(O)ccc6C5)cc4c32)ccc1N1CCNCC1.Cc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C)c5)c4c3c2)cn1.[C-]#[N+]c1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCN(C(=O)CC)CC6)c(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C32H25F3N6O2.C32H28N4O2.C25H18FN3O/c1-3-29(42)40-14-12-39(13-15-40)27-9-7-23(17-25(27)32(33,34)35)41-30(43)11-6-22-19-37-26-8-4-20(16-24(26)31(22)41)21-5-10-28(36-2)38-18-21;1-20-14-26(5-8-30(20)35-12-10-33-11-13-35)36-31(38)9-4-23-19-34-29-7-3-22(18-28(29)32(23)36)24-15-21-2-6-27(37)17-25(21)16-24;1-15-11-20(7-8-22(15)26)29-24(30)10-6-19-14-28-23-9-5-17(12-21(23)25(19)29)18-4-3-16(2)27-13-18/h4-11,16-19H,3,12-15H2,1H3;2-9,14,16-19,33,37H,10-13,15H2,1H3;3-14H,1-2H3
InChIKeyIAKYUIDIZRQRBE-UHFFFAOYSA-N
MW1478.62 g/mol
LogP16.65
Rot. Bonds9

About 1-(4-fluoro-3-methylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one;9-(6-isocyano-3-pyridinyl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

1-(4-fluoro-3-methylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one;9-(6-isocyano-3-pyridinyl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 158641441) has the molecular formula C89H71F4N13O5 and a molecular weight of 1478.62 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one;9-(6-isocyano-3-pyridinyl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one;9-(6-isocyano-3-pyridinyl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
PubChem CID158641441
Molecular FormulaC89H71F4N13O5
Molecular Weight1478.62 g/mol
Exact Mass1477.56
IUPAC Name1-(4-fluoro-3-methylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one;9-(6-isocyano-3-pyridinyl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESCc1cc(-n2c(=O)ccc3cnc4ccc(C5=Cc6cc(O)ccc6C5)cc4c32)ccc1N1CCNCC1.Cc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C)c5)c4c3c2)cn1.[C-]#[N+]c1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCN(C(=O)CC)CC6)c(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C32H25F3N6O2.C32H28N4O2.C25H18FN3O/c1-3-29(42)40-14-12-39(13-15-40)27-9-7-23(17-25(27)32(33,34)35)41-30(43)11-6-22-19-37-26-8-4-20(16-24(26)31(22)41)21-5-10-28(36-2)38-18-21;1-20-14-26(5-8-30(20)35-12-10-33-11-13-35)36-31(38)9-4-23-19-34-29-7-3-22(18-28(29)32(23)36)24-15-21-2-6-27(37)17-25(21)16-24;1-15-11-20(7-8-22(15)26)29-24(30)10-6-19-14-28-23-9-5-17(12-21(23)25(19)29)18-4-3-16(2)27-13-18/h4-11,16-19H,3,12-15H2,1H3;2-9,14,16-19,33,37H,10-13,15H2,1H3;3-14H,1-2H3
InChIKeyIAKYUIDIZRQRBE-UHFFFAOYSA-N
XLogP16.65
TPSA193.86 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001478.62
LogP ≤ 516.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 1-(4-fluoro-3-methylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one;9-(6-isocyano-3-pyridinyl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one;9-(6-isocyano-3-pyridinyl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one;9-(6-isocyano-3-pyridinyl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (CID 158641441) is 1-(4-fluoro-3-methylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one;9-(6-isocyano-3-pyridinyl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one;9-(6-isocyano-3-pyridinyl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one;9-(6-isocyano-3-pyridinyl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is Cc1cc(-n2c(=O)ccc3cnc4ccc(C5=Cc6cc(O)ccc6C5)cc4c32)ccc1N1CCNCC1.Cc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C)c5)c4c3c2)cn1.[C-]#[N+]c1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCN(C(=O)CC)CC6)c(C(F)(F)F)c5)c4c3c2)cn1.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one;9-(6-isocyano-3-pyridinyl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The InChIKey is IAKYUIDIZRQRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N6O2.C32H28N4O2.C25H18FN3O/c1-3-29(42)40-14-12-39(13-15-40)27-9-7-23(17-25(27)32(33,34)35)41-30(43)11-6-22-19-37-26-8-4-20(16-24(26)31(22)41)21-5-10-28(36-2)38-18-21;1-20-14-26(5-8-30(20)35-12-10-33-11-13-35)36-31(38)9-4-23-19-34-29-7-3-22(18-28(29)32(23)36)24-15-21-2-6-27(37)17-25(21)16-24;1-15-11-20(7-8-22(15)26)29-24(30)10-6-19-14-28-23-9-5-17(12-21(23)25(19)29)18-4-3-16(2)27-13-18/h4-11,16-19H,3,12-15H2,1H3;2-9,14,16-19,33,37H,10-13,15H2,1H3;3-14H,1-2H3.
What are the key properties of 1-(4-fluoro-3-methylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one;9-(6-isocyano-3-pyridinyl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
1-(4-fluoro-3-methylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one;9-(6-isocyano-3-pyridinyl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 1478.62 g/mol, XLogP of 16.65, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;9-(5-hydroxy-1H-inden-2-yl)-1-(3-methyl-4-piperazin-1-ylphenyl)benzo[h][1,6]naphthyridin-2-one;9-(6-isocyano-3-pyridinyl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 158641441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).