4-[[7-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one

C25H20N4O3 — CID 56832782

IUPAC4-[[7-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc2c1OCC2)N1Cc2cccnc2C1
InChIInChI=1S/C25H20N4O3/c30-24-19-6-2-1-5-18(19)21(27-28-24)12-15-10-16-7-9-32-23(16)20(11-15)25(31)29-13-17-4-3-8-26-22(17)14-29/h1-6,8,10-11H,7,9,12-14H2,(H,28,30)
InChIKeyBVPBEUZDISVONT-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.00
Rot. Bonds3

About 4-[[7-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one

4-[[7-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one (PubChem CID 56832782) has the molecular formula C25H20N4O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is 4-[[7-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[7-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one
PubChem CID56832782
Molecular FormulaC25H20N4O3
Molecular Weight424.46 g/mol
Exact Mass424.15
IUPAC Name4-[[7-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc2c1OCC2)N1Cc2cccnc2C1
InChIInChI=1S/C25H20N4O3/c30-24-19-6-2-1-5-18(19)21(27-28-24)12-15-10-16-7-9-32-23(16)20(11-15)25(31)29-13-17-4-3-8-26-22(17)14-29/h1-6,8,10-11H,7,9,12-14H2,(H,28,30)
InChIKeyBVPBEUZDISVONT-UHFFFAOYSA-N
XLogP3.00
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[7-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[7-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one (CID 56832782) is 4-[[7-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[7-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[7-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc2c1OCC2)N1Cc2cccnc2C1.
What is the InChIKey of 4-[[7-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one?
The InChIKey is BVPBEUZDISVONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3/c30-24-19-6-2-1-5-18(19)21(27-28-24)12-15-10-16-7-9-32-23(16)20(11-15)25(31)29-13-17-4-3-8-26-22(17)14-29/h1-6,8,10-11H,7,9,12-14H2,(H,28,30).
What are the key properties of 4-[[7-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one?
4-[[7-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one has a molecular weight of 424.46 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 56832782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).