3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione

C22H21N3O5 — CID 40723309

IUPAC3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H21N3O5/c26-20(13-25-22(28)16-5-2-1-4-15(16)21(27)23-25)24-9-3-6-17(24)14-7-8-18-19(12-14)30-11-10-29-18/h1-2,4-5,7-8,12,17H,3,6,9-11,13H2,(H,23,27)/t17-/m1/s1
InChIKeyQQDHHHMJCGDYEK-QGZVFWFLSA-N
MW407.43 g/mol
LogP1.82
Rot. Bonds3

About 3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione

3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione (PubChem CID 40723309) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
PubChem CID40723309
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H21N3O5/c26-20(13-25-22(28)16-5-2-1-4-15(16)21(27)23-25)24-9-3-6-17(24)14-7-8-18-19(12-14)30-11-10-29-18/h1-2,4-5,7-8,12,17H,3,6,9-11,13H2,(H,23,27)/t17-/m1/s1
InChIKeyQQDHHHMJCGDYEK-QGZVFWFLSA-N
XLogP1.82
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 51338957
3-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 42936282
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone
CID 25356663
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 95603142
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 60506368
3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 35610352
1-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 9392324
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78807045
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
3-[2-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 51269992
3-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one
CID 41236885

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione?
The IUPAC name of 3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione (CID 40723309) is 3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione is O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione?
The InChIKey is QQDHHHMJCGDYEK-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21N3O5/c26-20(13-25-22(28)16-5-2-1-4-15(16)21(27)23-25)24-9-3-6-17(24)14-7-8-18-19(12-14)30-11-10-29-18/h1-2,4-5,7-8,12,17H,3,6,9-11,13H2,(H,23,27)/t17-/m1/s1.
What are the key properties of 3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione?
3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione has a molecular weight of 407.43 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione is sourced from PubChem (CID 40723309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).