[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate;4-[[4-[6-[(dimethylamino)methyl]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

C124H100F5N23O10 — CID 159937694

About [5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate;4-[[4-[6-[(dimethylamino)methyl]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate;4-[[4-[6-[(dimethylamino)methyl]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 159937694) has the molecular formula C124H100F5N23O10 and a molecular weight of 2167.30 g/mol. Its IUPAC name is [5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate;4-[[4-[6-[(dimethylamino)methyl]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: [5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate;4-[[4-[6-[(dimethylamino)methyl]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
• PubChem CID: 159937694
• Molecular Formula: C124H100F5N23O10
• Molecular Weight: 2167.30 g/mol
• Exact Mass: 2165.79
• IUPAC Name: [5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate;4-[[4-[6-[(dimethylamino)methyl]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
• SMILES: CC(=O)OCc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.CN(C)Cc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.COCc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.N#Cc1ccc(Cn2nc(-c3ccc(CN4CCOCC4)nc3F)c3ccccc3c2=O)cc1.N#Cc1ccc(Cn2nc(-c3ccc(NCC4CCOCC4)nc3F)c3ccccc3c2=O)cc1
• InChI: InChI=1S/C27H24FN5O2.C26H22FN5O2.C24H20FN5O.C24H17FN4O3.C23H17FN4O2/c28-26-23(9-10-24(31-26)30-16-19-11-13-35-14-12-19)25-21-3-1-2-4-22(21)27(34)33(32-25)17-20-7-5-18(15-29)6-8-20;27-25-23(10-9-20(29-25)17-31-11-13-34-14-12-31)24-21-3-1-2-4-22(21)26(33)32(30-24)16-19-7-5-18(15-28)6-8-19;1-29(2)15-18-11-12-21(23(25)27-18)22-19-5-3-4-6-20(19)24(31)30(28-22)14-17-9-7-16(13-26)8-10-17;1-15(30)32-14-18-10-11-21(23(25)27-18)22-19-4-2-3-5-20(19)24(31)29(28-22)13-17-8-6-16(12-26)7-9-17;1-30-14-17-10-11-20(22(24)26-17)21-18-4-2-3-5-19(18)23(29)28(27-21)13-16-8-6-15(12-25)7-9-16/h1-10,19H,11-14,16-17H2,(H,30,31);1-10H,11-14,16-17H2;3-12H,14-15H2,1-2H3;2-11H,13-14H2,1H3;2-11H,13-14H2,1H3
• InChIKey: OALSMVOETXQFAO-UHFFFAOYSA-N
• XLogP: 18.53
• TPSA: 430.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 33
• Rotatable Bonds: 26
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2167.30
LogP ≤ 5	18.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate;4-[[4-[6-[(dimethylamino)methyl]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?

The IUPAC name of [5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate;4-[[4-[6-[(dimethylamino)methyl]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 159937694) is [5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate;4-[[4-[6-[(dimethylamino)methyl]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

What is the SMILES notation for [5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate;4-[[4-[6-[(dimethylamino)methyl]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?

The canonical SMILES for [5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate;4-[[4-[6-[(dimethylamino)methyl]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is CC(=O)OCc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.CN(C)Cc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.COCc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.N#Cc1ccc(Cn2nc(-c3ccc(CN4CCOCC4)nc3F)c3ccccc3c2=O)cc1.N#Cc1ccc(Cn2nc(-c3ccc(NCC4CCOCC4)nc3F)c3ccccc3c2=O)cc1.

What is the InChIKey of [5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate;4-[[4-[6-[(dimethylamino)methyl]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?

The InChIKey is OALSMVOETXQFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O2.C26H22FN5O2.C24H20FN5O.C24H17FN4O3.C23H17FN4O2/c28-26-23(9-10-24(31-26)30-16-19-11-13-35-14-12-19)25-21-3-1-2-4-22(21)27(34)33(32-25)17-20-7-5-18(15-29)6-8-20;27-25-23(10-9-20(29-25)17-31-11-13-34-14-12-31)24-21-3-1-2-4-22(21)26(33)32(30-24)16-19-7-5-18(15-28)6-8-19;1-29(2)15-18-11-12-21(23(25)27-18)22-19-5-3-4-6-20(19)24(31)30(28-22)14-17-9-7-16(13-26)8-10-17;1-15(30)32-14-18-10-11-21(23(25)27-18)22-19-4-2-3-5-20(19)24(31)29(28-22)13-17-8-6-16(12-26)7-9-17;1-30-14-17-10-11-20(22(24)26-17)21-18-4-2-3-5-19(18)23(29)28(27-21)13-16-8-6-15(12-25)7-9-16/h1-10,19H,11-14,16-17H2,(H,30,31);1-10H,11-14,16-17H2;3-12H,14-15H2,1-2H3;2-11H,13-14H2,1H3;2-11H,13-14H2,1H3.

What are the key properties of [5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate;4-[[4-[6-[(dimethylamino)methyl]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?

[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate;4-[[4-[6-[(dimethylamino)methyl]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 2167.30 g/mol, XLogP of 18.53, 26 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate;4-[[4-[6-[(dimethylamino)methyl]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 159937694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).