3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2H-phthalazine-1,4-dione

C17H20N2O4 — CID 651118

IUPAC3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2H-phthalazine-1,4-dione
SMILESO=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12
InChIInChI=1S/C17H20N2O4/c20-15-13-6-2-3-7-14(13)16(21)19(18-15)10-12-11-22-17(23-12)8-4-1-5-9-17/h2-3,6-7,12H,1,4-5,8-11H2,(H,18,20)
InChIKeyOFGZQSNMGHRZQT-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.77
Rot. Bonds2

About 3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2H-phthalazine-1,4-dione

3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2H-phthalazine-1,4-dione (PubChem CID 651118) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2H-phthalazine-1,4-dione
PubChem CID651118
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2H-phthalazine-1,4-dione
SMILESO=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12
InChIInChI=1S/C17H20N2O4/c20-15-13-6-2-3-7-14(13)16(21)19(18-15)10-12-11-22-17(23-12)8-4-1-5-9-17/h2-3,6-7,12H,1,4-5,8-11H2,(H,18,20)
InChIKeyOFGZQSNMGHRZQT-UHFFFAOYSA-N
XLogP1.77
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2H-phthalazine-1,4-dione?
The IUPAC name of 3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2H-phthalazine-1,4-dione (CID 651118) is 3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2H-phthalazine-1,4-dione is O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12.
What is the InChIKey of 3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2H-phthalazine-1,4-dione?
The InChIKey is OFGZQSNMGHRZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c20-15-13-6-2-3-7-14(13)16(21)19(18-15)10-12-11-22-17(23-12)8-4-1-5-9-17/h2-3,6-7,12H,1,4-5,8-11H2,(H,18,20).
What are the key properties of 3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2H-phthalazine-1,4-dione?
3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2H-phthalazine-1,4-dione has a molecular weight of 316.36 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2H-phthalazine-1,4-dione is sourced from PubChem (CID 651118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).