3-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxophthalazine-1-carboxamide

C21H21N3O4 — CID 2623480

IUPAC3-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxophthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O
InChIInChI=1S/C21H21N3O4/c1-2-3-10-24-21(26)16-7-5-4-6-15(16)19(23-24)20(25)22-14-8-9-17-18(13-14)28-12-11-27-17/h4-9,13H,2-3,10-12H2,1H3,(H,22,25)
InChIKeyBXBWDJVIHIZWLD-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.22
Rot. Bonds5

About 3-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxophthalazine-1-carboxamide

3-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxophthalazine-1-carboxamide (PubChem CID 2623480) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxophthalazine-1-carboxamide
PubChem CID2623480
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name3-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxophthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O
InChIInChI=1S/C21H21N3O4/c1-2-3-10-24-21(26)16-7-5-4-6-15(16)19(23-24)20(25)22-14-8-9-17-18(13-14)28-12-11-27-17/h4-9,13H,2-3,10-12H2,1H3,(H,22,25)
InChIKeyBXBWDJVIHIZWLD-UHFFFAOYSA-N
XLogP3.22
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-butoxy-1-oxo-2-isoquinolinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 23640021
N-(4-methoxyphenyl)-2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamide
CID 758936
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-ethoxybenzamide
CID 739217
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-propoxybenzamide
CID 2173748
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzamide
CID 769398
CeMMEC13
CID 110694558
N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 730782
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzamide
CID 732529
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethoxybenzamide
CID 786352
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dimethylbenzamide
CID 1088351
N-(1,3-benzodioxol-5-yl)-3-butyl-4-oxophthalazine-1-carboxamide
CID 2409944
N-(4-methoxyphenyl)-4-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzamide
CID 1087197

Frequently Asked Questions

What is the IUPAC name of 3-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxophthalazine-1-carboxamide (CID 2623480) is 3-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxophthalazine-1-carboxamide is CCCCn1nc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O.
What is the InChIKey of 3-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxophthalazine-1-carboxamide?
The InChIKey is BXBWDJVIHIZWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-2-3-10-24-21(26)16-7-5-4-6-15(16)19(23-24)20(25)22-14-8-9-17-18(13-14)28-12-11-27-17/h4-9,13H,2-3,10-12H2,1H3,(H,22,25).
What are the key properties of 3-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxophthalazine-1-carboxamide?
3-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxophthalazine-1-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 2623480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).