2-[(4-chlorophenyl)-deuteriomethyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)-dideuteriomethyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]phthalazin-1-one;[5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate

C114H87Cl5F7N17O9 — CID 159407042

About 2-[(4-chlorophenyl)-deuteriomethyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)-dideuteriomethyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]phthalazin-1-one;[5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate

2-[(4-chlorophenyl)-deuteriomethyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)-dideuteriomethyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]phthalazin-1-one;[5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate (PubChem CID 159407042) has the molecular formula C114H87Cl5F7N17O9 and a molecular weight of 2152.33 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-deuteriomethyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)-dideuteriomethyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]phthalazin-1-one;[5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)-deuteriomethyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)-dideuteriomethyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]phthalazin-1-one;[5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate
• PubChem CID: 159407042
• Molecular Formula: C114H87Cl5F7N17O9
• Molecular Weight: 2152.33 g/mol
• Exact Mass: 2148.54
• IUPAC Name: 2-[(4-chlorophenyl)-deuteriomethyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)-dideuteriomethyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]phthalazin-1-one;[5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate
• SMILES: CC(=O)OCc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(=O)c3ccccc23)c(F)n1.O=c1c2ccccc2c(-c2ccc(CN3CCOCC3)nc2F)nn1Cc1ccc(Cl)cc1.O=c1c2ccccc2c(-c2ccc(NCC3CCOCC3)nc2F)nn1Cc1ccc(Cl)cc1.[2H]C([2H])(c1ccc(Cl)cc1)n1nc(-c2ccc(F)nc2F)c2ccccc2c1=O.[2H]C(c1ccc(Cl)cc1)n1nc(-c2ccc(F)nc2F)c2ccccc2c1=O
• InChI: InChI=1S/C26H24ClFN4O2.C25H22ClFN4O2.C23H17ClFN3O3.2C20H12ClF2N3O/c27-19-7-5-18(6-8-19)16-32-26(33)21-4-2-1-3-20(21)24(31-32)22-9-10-23(30-25(22)28)29-15-17-11-13-34-14-12-17;26-18-7-5-17(6-8-18)15-31-25(32)21-4-2-1-3-20(21)23(29-31)22-10-9-19(28-24(22)27)16-30-11-13-33-14-12-30;1-14(29)31-13-17-10-11-20(22(25)26-17)21-18-4-2-3-5-19(18)23(30)28(27-21)12-15-6-8-16(24)9-7-15;2*21-13-7-5-12(6-8-13)11-26-20(27)15-4-2-1-3-14(15)18(25-26)16-9-10-17(22)24-19(16)23/h1-10,17H,11-16H2,(H,29,30);1-10H,11-16H2;2-11H,12-13H2,1H3;2*1-10H,11H2/i;;;11D2;11D
• InChIKey: LOCBAIVMSIVJTI-PDCJGVCUSA-N
• XLogP: 22.51
• TPSA: 298.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2152.33
LogP ≤ 5	22.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)-deuteriomethyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)-dideuteriomethyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]phthalazin-1-one;[5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate?

The IUPAC name of 2-[(4-chlorophenyl)-deuteriomethyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)-dideuteriomethyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]phthalazin-1-one;[5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate (CID 159407042) is 2-[(4-chlorophenyl)-deuteriomethyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)-dideuteriomethyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]phthalazin-1-one;[5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate.

What is the SMILES notation for 2-[(4-chlorophenyl)-deuteriomethyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)-dideuteriomethyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]phthalazin-1-one;[5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate?

The canonical SMILES for 2-[(4-chlorophenyl)-deuteriomethyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)-dideuteriomethyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]phthalazin-1-one;[5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate is CC(=O)OCc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(=O)c3ccccc23)c(F)n1.O=c1c2ccccc2c(-c2ccc(CN3CCOCC3)nc2F)nn1Cc1ccc(Cl)cc1.O=c1c2ccccc2c(-c2ccc(NCC3CCOCC3)nc2F)nn1Cc1ccc(Cl)cc1.[2H]C([2H])(c1ccc(Cl)cc1)n1nc(-c2ccc(F)nc2F)c2ccccc2c1=O.[2H]C(c1ccc(Cl)cc1)n1nc(-c2ccc(F)nc2F)c2ccccc2c1=O.

What is the InChIKey of 2-[(4-chlorophenyl)-deuteriomethyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)-dideuteriomethyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]phthalazin-1-one;[5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate?

The InChIKey is LOCBAIVMSIVJTI-PDCJGVCUSA-N. The full InChI is InChI=1S/C26H24ClFN4O2.C25H22ClFN4O2.C23H17ClFN3O3.2C20H12ClF2N3O/c27-19-7-5-18(6-8-19)16-32-26(33)21-4-2-1-3-20(21)24(31-32)22-9-10-23(30-25(22)28)29-15-17-11-13-34-14-12-17;26-18-7-5-17(6-8-18)15-31-25(32)21-4-2-1-3-20(21)23(29-31)22-10-9-19(28-24(22)27)16-30-11-13-33-14-12-30;1-14(29)31-13-17-10-11-20(22(25)26-17)21-18-4-2-3-5-19(18)23(30)28(27-21)12-15-6-8-16(24)9-7-15;2*21-13-7-5-12(6-8-13)11-26-20(27)15-4-2-1-3-14(15)18(25-26)16-9-10-17(22)24-19(16)23/h1-10,17H,11-16H2,(H,29,30);1-10H,11-16H2;2-11H,12-13H2,1H3;2*1-10H,11H2/i;;;11D2;11D.

What are the key properties of 2-[(4-chlorophenyl)-deuteriomethyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)-dideuteriomethyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]phthalazin-1-one;[5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate?

2-[(4-chlorophenyl)-deuteriomethyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)-dideuteriomethyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]phthalazin-1-one;[5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate has a molecular weight of 2152.33 g/mol, XLogP of 22.51, 22 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)-deuteriomethyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)-dideuteriomethyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]phthalazin-1-one;[5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate is sourced from PubChem (CID 159407042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).