5-[2-(4,5-dihydro-1H-imidazol-2-yl)-1H-phthalazin-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one

C17H18N4O4 — CID 15263703

IUPAC5-[2-(4,5-dihydro-1H-imidazol-2-yl)-1H-phthalazin-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC1(C)OC(=O)C(C2c3ccccc3C=NN2C2=NCCN2)=C(O)O1
InChIInChI=1S/C17H18N4O4/c1-17(2)24-14(22)12(15(23)25-17)13-11-6-4-3-5-10(11)9-20-21(13)16-18-7-8-19-16/h3-6,9,13,22H,7-8H2,1-2H3,(H,18,19)
InChIKeyHWCBFJNQLMTKKL-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.42
Rot. Bonds1

About 5-[2-(4,5-dihydro-1H-imidazol-2-yl)-1H-phthalazin-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one

5-[2-(4,5-dihydro-1H-imidazol-2-yl)-1H-phthalazin-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 15263703) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 5-[2-(4,5-dihydro-1H-imidazol-2-yl)-1H-phthalazin-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name5-[2-(4,5-dihydro-1H-imidazol-2-yl)-1H-phthalazin-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID15263703
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name5-[2-(4,5-dihydro-1H-imidazol-2-yl)-1H-phthalazin-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC1(C)OC(=O)C(C2c3ccccc3C=NN2C2=NCCN2)=C(O)O1
InChIInChI=1S/C17H18N4O4/c1-17(2)24-14(22)12(15(23)25-17)13-11-6-4-3-5-10(11)9-20-21(13)16-18-7-8-19-16/h3-6,9,13,22H,7-8H2,1-2H3,(H,18,19)
InChIKeyHWCBFJNQLMTKKL-UHFFFAOYSA-N
XLogP1.42
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4,5-dihydro-1H-imidazol-2-yl)-1H-phthalazin-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 5-[2-(4,5-dihydro-1H-imidazol-2-yl)-1H-phthalazin-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one (CID 15263703) is 5-[2-(4,5-dihydro-1H-imidazol-2-yl)-1H-phthalazin-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 5-[2-(4,5-dihydro-1H-imidazol-2-yl)-1H-phthalazin-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 5-[2-(4,5-dihydro-1H-imidazol-2-yl)-1H-phthalazin-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one is CC1(C)OC(=O)C(C2c3ccccc3C=NN2C2=NCCN2)=C(O)O1.
What is the InChIKey of 5-[2-(4,5-dihydro-1H-imidazol-2-yl)-1H-phthalazin-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is HWCBFJNQLMTKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-17(2)24-14(22)12(15(23)25-17)13-11-6-4-3-5-10(11)9-20-21(13)16-18-7-8-19-16/h3-6,9,13,22H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 5-[2-(4,5-dihydro-1H-imidazol-2-yl)-1H-phthalazin-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one?
5-[2-(4,5-dihydro-1H-imidazol-2-yl)-1H-phthalazin-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 342.36 g/mol, XLogP of 1.42, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4,5-dihydro-1H-imidazol-2-yl)-1H-phthalazin-1-yl]-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 15263703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).