8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(6-methyl-5,6-dihydro-4H-1,3-oxazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one

C29H28FN5O4 — CID 89029753

About 8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(6-methyl-5,6-dihydro-4H-1,3-oxazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one

8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(6-methyl-5,6-dihydro-4H-1,3-oxazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one (PubChem CID 89029753) has the molecular formula C29H28FN5O4 and a molecular weight of 529.57 g/mol. Its IUPAC name is 8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(6-methyl-5,6-dihydro-4H-1,3-oxazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one.

Molecular Properties

• Compound Name: 8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(6-methyl-5,6-dihydro-4H-1,3-oxazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one
• PubChem CID: 89029753
• Molecular Formula: C29H28FN5O4
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.21
• IUPAC Name: 8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(6-methyl-5,6-dihydro-4H-1,3-oxazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one
• SMILES: C=C(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(NC5=NCCC(C)O5)c(=O)n(C)c4)c3CO)ncc2c1
• InChI: InChI=1S/C29H28FN5O4/c1-16(2)18-10-19-13-32-35(28(38)26(19)23(30)11-18)25-7-5-6-21(22(25)15-36)20-12-24(27(37)34(4)14-20)33-29-31-9-8-17(3)39-29/h5-7,10-14,17,36H,1,8-9,15H2,2-4H3,(H,31,33)
• InChIKey: HCDSPMSSMYGYLK-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 110.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(6-methyl-5,6-dihydro-4H-1,3-oxazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one?

The IUPAC name of 8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(6-methyl-5,6-dihydro-4H-1,3-oxazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one (CID 89029753) is 8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(6-methyl-5,6-dihydro-4H-1,3-oxazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one.

What is the SMILES notation for 8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(6-methyl-5,6-dihydro-4H-1,3-oxazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one?

The canonical SMILES for 8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(6-methyl-5,6-dihydro-4H-1,3-oxazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one is C=C(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(NC5=NCCC(C)O5)c(=O)n(C)c4)c3CO)ncc2c1.

What is the InChIKey of 8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(6-methyl-5,6-dihydro-4H-1,3-oxazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one?

The InChIKey is HCDSPMSSMYGYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O4/c1-16(2)18-10-19-13-32-35(28(38)26(19)23(30)11-18)25-7-5-6-21(22(25)15-36)20-12-24(27(37)34(4)14-20)33-29-31-9-8-17(3)39-29/h5-7,10-14,17,36H,1,8-9,15H2,2-4H3,(H,31,33).

What are the key properties of 8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(6-methyl-5,6-dihydro-4H-1,3-oxazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one?

8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(6-methyl-5,6-dihydro-4H-1,3-oxazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one has a molecular weight of 529.57 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(6-methyl-5,6-dihydro-4H-1,3-oxazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one is sourced from PubChem (CID 89029753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).