6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(3-methylmorpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one

C35H36FN7O5 — CID 123158012

About 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(3-methylmorpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one

6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(3-methylmorpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one (PubChem CID 123158012) has the molecular formula C35H36FN7O5 and a molecular weight of 653.72 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(3-methylmorpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one.

Molecular Properties

• Compound Name: 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(3-methylmorpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one
• PubChem CID: 123158012
• Molecular Formula: C35H36FN7O5
• Molecular Weight: 653.72 g/mol
• Exact Mass: 653.28
• IUPAC Name: 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(3-methylmorpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one
• SMILES: CC1COCCN1C(=O)c1ccc(Nc2cc(-c3ccnc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cn(C)c2=O)nc1
• InChI: InChI=1S/C35H36FN7O5/c1-20-19-48-11-10-42(20)32(45)21-6-7-29(38-15-21)40-28-13-23(17-41(5)33(28)46)25-8-9-37-31(26(25)18-44)43-34(47)30-22(16-39-43)12-24(14-27(30)36)35(2,3)4/h6-9,12-17,20,44H,10-11,18-19H2,1-5H3,(H,38,40)
• InChIKey: UVIROHFHVMRJQV-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 144.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.72
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(3-methylmorpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one?

The IUPAC name of 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(3-methylmorpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one (CID 123158012) is 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(3-methylmorpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one.

What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(3-methylmorpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one?

The canonical SMILES for 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(3-methylmorpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one is CC1COCCN1C(=O)c1ccc(Nc2cc(-c3ccnc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cn(C)c2=O)nc1.

What is the InChIKey of 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(3-methylmorpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one?

The InChIKey is UVIROHFHVMRJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN7O5/c1-20-19-48-11-10-42(20)32(45)21-6-7-29(38-15-21)40-28-13-23(17-41(5)33(28)46)25-8-9-37-31(26(25)18-44)43-34(47)30-22(16-39-43)12-24(14-27(30)36)35(2,3)4/h6-9,12-17,20,44H,10-11,18-19H2,1-5H3,(H,38,40).

What are the key properties of 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(3-methylmorpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one?

6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(3-methylmorpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one has a molecular weight of 653.72 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(3-methylmorpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]phthalazin-1-one is sourced from PubChem (CID 123158012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).