8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one

C32H30FN5O4 — CID 89029742

IUPAC8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one
SMILESC=C(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(Nc5ccc(C(C)(C)O)cn5)c(=O)n(C)c4)c3CO)ncc2c1
InChIInChI=1S/C32H30FN5O4/c1-18(2)19-11-20-14-35-38(31(41)29(20)25(33)12-19)27-8-6-7-23(24(27)17-39)21-13-26(30(40)37(5)16-21)36-28-10-9-22(15-34-28)32(3,4)42/h6-16,39,42H,1,17H2,2-5H3,(H,34,36)
InChIKeyLYQAIBQEMDRFRQ-UHFFFAOYSA-N
MW567.62 g/mol
LogP4.78
Rot. Bonds7

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

8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one (PubChem CID 89029742) has the molecular formula C32H30FN5O4 and a molecular weight of 567.62 g/mol. Its IUPAC name is 8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one.

Molecular Properties

Compound Name8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one
PubChem CID89029742
Molecular FormulaC32H30FN5O4
Molecular Weight567.62 g/mol
Exact Mass567.23
IUPAC Name8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one
SMILESC=C(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(Nc5ccc(C(C)(C)O)cn5)c(=O)n(C)c4)c3CO)ncc2c1
InChIInChI=1S/C32H30FN5O4/c1-18(2)19-11-20-14-35-38(31(41)29(20)25(33)12-19)27-8-6-7-23(24(27)17-39)21-13-26(30(40)37(5)16-21)36-28-10-9-22(15-34-28)32(3,4)42/h6-16,39,42H,1,17H2,2-5H3,(H,34,36)
InChIKeyLYQAIBQEMDRFRQ-UHFFFAOYSA-N
XLogP4.78
TPSA122.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.62
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one?
The IUPAC name of 8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one (CID 89029742) is 8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-1-methyl-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-[5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one?
The canonical SMILES for 8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one is C=C(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(Nc5ccc(C(C)(C)O)cn5)c(=O)n(C)c4)c3CO)ncc2c1.
What is the InChIKey of 8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one?
The InChIKey is LYQAIBQEMDRFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O4/c1-18(2)19-11-20-14-35-38(31(41)29(20)25(33)12-19)27-8-6-7-23(24(27)17-39)21-13-26(30(40)37(5)16-21)36-28-10-9-22(15-34-28)32(3,4)42/h6-16,39,42H,1,17H2,2-5H3,(H,34,36).
What are the key properties of 8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one?
8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one has a molecular weight of 567.62 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-6-prop-1-en-2-ylphthalazin-1-one is sourced from PubChem (CID 89029742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).