2-(3-bromo-2-methylphenyl)-6-tert-butyl-8-fluorophthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phthalazin-1-one;6-tert-butyl-8-fluoro-2H-phthalazin-1-one;6-chloro-2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-3-one;1,3-dibromo-2-methylbenzene

C112H117BBr3ClF4N18O12 — CID 158953119

About 2-(3-bromo-2-methylphenyl)-6-tert-butyl-8-fluorophthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phthalazin-1-one;6-tert-butyl-8-fluoro-2H-phthalazin-1-one;6-chloro-2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-3-one;1,3-dibromo-2-methylbenzene

2-(3-bromo-2-methylphenyl)-6-tert-butyl-8-fluorophthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phthalazin-1-one;6-tert-butyl-8-fluoro-2H-phthalazin-1-one;6-chloro-2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-3-one;1,3-dibromo-2-methylbenzene (PubChem CID 158953119) has the molecular formula C112H117BBr3ClF4N18O12 and a molecular weight of 2269.25 g/mol. Its IUPAC name is 2-(3-bromo-2-methylphenyl)-6-tert-butyl-8-fluorophthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phthalazin-1-one;6-tert-butyl-8-fluoro-2H-phthalazin-1-one;6-chloro-2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-3-one;1,3-dibromo-2-methylbenzene.

Molecular Properties

• Compound Name: 2-(3-bromo-2-methylphenyl)-6-tert-butyl-8-fluorophthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phthalazin-1-one;6-tert-butyl-8-fluoro-2H-phthalazin-1-one;6-chloro-2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-3-one;1,3-dibromo-2-methylbenzene
• PubChem CID: 158953119
• Molecular Formula: C112H117BBr3ClF4N18O12
• Molecular Weight: 2269.25 g/mol
• Exact Mass: 2264.64
• IUPAC Name: 2-(3-bromo-2-methylphenyl)-6-tert-butyl-8-fluorophthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phthalazin-1-one;6-tert-butyl-8-fluoro-2H-phthalazin-1-one;6-chloro-2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-3-one;1,3-dibromo-2-methylbenzene
• SMILES: CC(C)(C)c1cc(F)c2c(=O)[nH]ncc2c1.Cc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.Cc1c(B2OC(C)(C)C(C)(C)O2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.Cc1c(Br)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.Cc1c(Br)cccc1Br.Cn1nc(Cl)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
• InChI: InChI=1S/C34H34FN7O4.C25H30BFN2O3.C19H18BrFN2O.C15H16ClN5O3.C12H13FN2O.C7H6Br2/c1-20-24(7-6-8-28(20)42-33(45)30-22(19-37-42)15-23(16-25(30)35)34(2,3)4)26-17-27(32(44)40(5)39-26)38-29-10-9-21(18-36-29)31(43)41-11-13-46-14-12-41;1-15-18(26-31-24(5,6)25(7,8)32-26)10-9-11-20(15)29-22(30)21-16(14-28-29)12-17(13-19(21)27)23(2,3)4;1-11-14(20)6-5-7-16(11)23-18(24)17-12(10-22-23)8-13(9-15(17)21)19(2,3)4;1-20-15(23)11(8-12(16)19-20)18-13-3-2-10(9-17-13)14(22)21-4-6-24-7-5-21;1-12(2,3)8-4-7-6-14-15-11(16)10(7)9(13)5-8;1-5-6(8)3-2-4-7(5)9/h6-10,15-19H,11-14H2,1-5H3,(H,36,38);9-14H,1-8H3;5-10H,1-4H3;2-3,8-9H,4-7H2,1H3,(H,17,18);4-6H,1-3H3,(H,15,16);2-4H,1H3
• InChIKey: JLRHJQVXWRYYGS-UHFFFAOYSA-N
• XLogP: 20.75
• TPSA: 347.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 11
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2269.25
LogP ≤ 5	20.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methylphenyl)-6-tert-butyl-8-fluorophthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phthalazin-1-one;6-tert-butyl-8-fluoro-2H-phthalazin-1-one;6-chloro-2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-3-one;1,3-dibromo-2-methylbenzene?

The IUPAC name of 2-(3-bromo-2-methylphenyl)-6-tert-butyl-8-fluorophthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phthalazin-1-one;6-tert-butyl-8-fluoro-2H-phthalazin-1-one;6-chloro-2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-3-one;1,3-dibromo-2-methylbenzene (CID 158953119) is 2-(3-bromo-2-methylphenyl)-6-tert-butyl-8-fluorophthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phthalazin-1-one;6-tert-butyl-8-fluoro-2H-phthalazin-1-one;6-chloro-2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-3-one;1,3-dibromo-2-methylbenzene.

What is the SMILES notation for 2-(3-bromo-2-methylphenyl)-6-tert-butyl-8-fluorophthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phthalazin-1-one;6-tert-butyl-8-fluoro-2H-phthalazin-1-one;6-chloro-2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-3-one;1,3-dibromo-2-methylbenzene?

The canonical SMILES for 2-(3-bromo-2-methylphenyl)-6-tert-butyl-8-fluorophthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phthalazin-1-one;6-tert-butyl-8-fluoro-2H-phthalazin-1-one;6-chloro-2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-3-one;1,3-dibromo-2-methylbenzene is CC(C)(C)c1cc(F)c2c(=O)[nH]ncc2c1.Cc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.Cc1c(B2OC(C)(C)C(C)(C)O2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.Cc1c(Br)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.Cc1c(Br)cccc1Br.Cn1nc(Cl)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.

What is the InChIKey of 2-(3-bromo-2-methylphenyl)-6-tert-butyl-8-fluorophthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phthalazin-1-one;6-tert-butyl-8-fluoro-2H-phthalazin-1-one;6-chloro-2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-3-one;1,3-dibromo-2-methylbenzene?

The InChIKey is JLRHJQVXWRYYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN7O4.C25H30BFN2O3.C19H18BrFN2O.C15H16ClN5O3.C12H13FN2O.C7H6Br2/c1-20-24(7-6-8-28(20)42-33(45)30-22(19-37-42)15-23(16-25(30)35)34(2,3)4)26-17-27(32(44)40(5)39-26)38-29-10-9-21(18-36-29)31(43)41-11-13-46-14-12-41;1-15-18(26-31-24(5,6)25(7,8)32-26)10-9-11-20(15)29-22(30)21-16(14-28-29)12-17(13-19(21)27)23(2,3)4;1-11-14(20)6-5-7-16(11)23-18(24)17-12(10-22-23)8-13(9-15(17)21)19(2,3)4;1-20-15(23)11(8-12(16)19-20)18-13-3-2-10(9-17-13)14(22)21-4-6-24-7-5-21;1-12(2,3)8-4-7-6-14-15-11(16)10(7)9(13)5-8;1-5-6(8)3-2-4-7(5)9/h6-10,15-19H,11-14H2,1-5H3,(H,36,38);9-14H,1-8H3;5-10H,1-4H3;2-3,8-9H,4-7H2,1H3,(H,17,18);4-6H,1-3H3,(H,15,16);2-4H,1H3.

What are the key properties of 2-(3-bromo-2-methylphenyl)-6-tert-butyl-8-fluorophthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phthalazin-1-one;6-tert-butyl-8-fluoro-2H-phthalazin-1-one;6-chloro-2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-3-one;1,3-dibromo-2-methylbenzene?

2-(3-bromo-2-methylphenyl)-6-tert-butyl-8-fluorophthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phthalazin-1-one;6-tert-butyl-8-fluoro-2H-phthalazin-1-one;6-chloro-2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-3-one;1,3-dibromo-2-methylbenzene has a molecular weight of 2269.25 g/mol, XLogP of 20.75, 11 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromo-2-methylphenyl)-6-tert-butyl-8-fluorophthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;6-tert-butyl-8-fluoro-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phthalazin-1-one;6-tert-butyl-8-fluoro-2H-phthalazin-1-one;6-chloro-2-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyridazin-3-one;1,3-dibromo-2-methylbenzene is sourced from PubChem (CID 158953119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).