1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile

C31H29FN6O3 — CID 71008393

IUPAC1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C#N)c5ccc(N6CCOCC6)nc54)c3CO)ncc2c1
InChIInChI=1S/C31H29FN6O3/c1-31(2,3)21-13-19-16-34-38(30(40)28(19)24(32)14-21)26-6-4-5-25(23(26)18-39)37-17-20(15-33)22-7-8-27(35-29(22)37)36-9-11-41-12-10-36/h4-8,13-14,16-17,39H,9-12,18H2,1-3H3
InChIKeyKAYZJKVIROJROF-UHFFFAOYSA-N
MW552.61 g/mol
LogP4.36
Rot. Bonds4

About 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile

1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 71008393) has the molecular formula C31H29FN6O3 and a molecular weight of 552.61 g/mol. Its IUPAC name is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID71008393
Molecular FormulaC31H29FN6O3
Molecular Weight552.61 g/mol
Exact Mass552.23
IUPAC Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C#N)c5ccc(N6CCOCC6)nc54)c3CO)ncc2c1
InChIInChI=1S/C31H29FN6O3/c1-31(2,3)21-13-19-16-34-38(30(40)28(19)24(32)14-21)26-6-4-5-25(23(26)18-39)37-17-20(15-33)22-7-8-27(35-29(22)37)36-9-11-41-12-10-36/h4-8,13-14,16-17,39H,9-12,18H2,1-3H3
InChIKeyKAYZJKVIROJROF-UHFFFAOYSA-N
XLogP4.36
TPSA109.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.61
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile (CID 71008393) is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C#N)c5ccc(N6CCOCC6)nc54)c3CO)ncc2c1.
What is the InChIKey of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is KAYZJKVIROJROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O3/c1-31(2,3)21-13-19-16-34-38(30(40)28(19)24(32)14-21)26-6-4-5-25(23(26)18-39)37-17-20(15-33)22-7-8-27(35-29(22)37)36-9-11-41-12-10-36/h4-8,13-14,16-17,39H,9-12,18H2,1-3H3.
What are the key properties of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile?
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 552.61 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-morpholin-4-ylpyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 71008393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).