4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethyl-1-oxophthalazin-2-yl]methyl]benzonitrile

C48H41F2N7O4 — CID 158911704

IUPAC4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethyl-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCOc1cc2c(-c3ccc(C)nc3F)nn(Cc3ccc(C)cc3)c(=O)c2cc1OC.Cc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3cc(C)c(C)cc23)c(F)n1
InChIInChI=1S/C24H19FN4O.C24H22FN3O3/c1-14-10-20-21(11-15(14)2)24(30)29(13-18-7-5-17(12-26)6-8-18)28-22(20)19-9-4-16(3)27-23(19)25;1-14-5-8-16(9-6-14)13-28-24(29)19-12-21(31-4)20(30-3)11-18(19)22(27-28)17-10-7-15(2)26-23(17)25/h4-11H,13H2,1-3H3;5-12H,13H2,1-4H3
InChIKeyJGSRPFWNEDEZOG-UHFFFAOYSA-N
MW817.90 g/mol
LogP8.72
Rot. Bonds8

About 4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethyl-1-oxophthalazin-2-yl]methyl]benzonitrile

4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethyl-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 158911704) has the molecular formula C48H41F2N7O4 and a molecular weight of 817.90 g/mol. Its IUPAC name is 4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethyl-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethyl-1-oxophthalazin-2-yl]methyl]benzonitrile
PubChem CID158911704
Molecular FormulaC48H41F2N7O4
Molecular Weight817.90 g/mol
Exact Mass817.32
IUPAC Name4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethyl-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCOc1cc2c(-c3ccc(C)nc3F)nn(Cc3ccc(C)cc3)c(=O)c2cc1OC.Cc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3cc(C)c(C)cc23)c(F)n1
InChIInChI=1S/C24H19FN4O.C24H22FN3O3/c1-14-10-20-21(11-15(14)2)24(30)29(13-18-7-5-17(12-26)6-8-18)28-22(20)19-9-4-16(3)27-23(19)25;1-14-5-8-16(9-6-14)13-28-24(29)19-12-21(31-4)20(30-3)11-18(19)22(27-28)17-10-7-15(2)26-23(17)25/h4-11H,13H2,1-3H3;5-12H,13H2,1-4H3
InChIKeyJGSRPFWNEDEZOG-UHFFFAOYSA-N
XLogP8.72
TPSA137.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.90
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethyl-1-oxophthalazin-2-yl]methyl]benzonitrile with MolForge

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Related Compounds

2-[(4-Chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxyphthalazin-1-one
CID 146653554
4-[[4-(2-Fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653934
4-(2-Fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one
CID 157366430
2-[(4-Chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxyphthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6-isocyanophthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6-methylphthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6-methyl-7-(trifluoromethyl)phthalazin-1-one;4-[[6,7-difluoro-4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 160199175
N-[(4-cyanophenyl)methyl]-2-[1-(2-fluoro-6-methyl-3-pyridinyl)ethenyl]-4,5-dimethoxybenzohydrazide
CID 166865299
2-[(4-Chlorocyclohexyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxyphthalazin-1-one
CID 166865301
(3,4-Dimethoxyphenyl)-[4-[2-(4-fluorophenyl)quinoline-4-carbonyl]piperazin-1-yl]methanone
CID 32999582
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethylphenyl)-6-fluoro-N-methylquinoline-4-carboxamide
CID 42659200
2-[1-(3,4-Dimethoxybenzoyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carbonitrile
CID 19747256
[2-[1-(3,4-Dimethoxybenzoyl)piperidin-4-ylidene]-13-propyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl] hydrogen sulfate
CID 139604248
(3,4-Dimethoxyphenyl)-[4-[4-(2,6-diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 140115113
[2-[1-(3,4-Dimethoxybenzoyl)piperidin-4-ylidene]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl] hydrogen sulfate
CID 140366943

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethyl-1-oxophthalazin-2-yl]methyl]benzonitrile?
The IUPAC name of 4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethyl-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 158911704) is 4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethyl-1-oxophthalazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethyl-1-oxophthalazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethyl-1-oxophthalazin-2-yl]methyl]benzonitrile is COc1cc2c(-c3ccc(C)nc3F)nn(Cc3ccc(C)cc3)c(=O)c2cc1OC.Cc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3cc(C)c(C)cc23)c(F)n1.
What is the InChIKey of 4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethyl-1-oxophthalazin-2-yl]methyl]benzonitrile?
The InChIKey is JGSRPFWNEDEZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O.C24H22FN3O3/c1-14-10-20-21(11-15(14)2)24(30)29(13-18-7-5-17(12-26)6-8-18)28-22(20)19-9-4-16(3)27-23(19)25;1-14-5-8-16(9-6-14)13-28-24(29)19-12-21(31-4)20(30-3)11-18(19)22(27-28)17-10-7-15(2)26-23(17)25/h4-11H,13H2,1-3H3;5-12H,13H2,1-4H3.
What are the key properties of 4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethyl-1-oxophthalazin-2-yl]methyl]benzonitrile?
4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethyl-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 817.90 g/mol, XLogP of 8.72, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]phthalazin-1-one;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethyl-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 158911704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).