N-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide

C23H17N3O5 — CID 3245640

IUPACN-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1cccc(-n2nc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3c2=O)c1
InChIInChI=1S/C23H17N3O5/c1-29-16-6-4-5-15(12-16)26-23(28)18-8-3-2-7-17(18)21(25-26)22(27)24-14-9-10-19-20(11-14)31-13-30-19/h2-12H,13H2,1H3,(H,24,27)
InChIKeyWHMANSZLUFTIJW-UHFFFAOYSA-N
MW415.41 g/mol
LogP3.38
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide

N-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 3245640) has the molecular formula C23H17N3O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID3245640
Molecular FormulaC23H17N3O5
Molecular Weight415.41 g/mol
Exact Mass415.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1cccc(-n2nc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3c2=O)c1
InChIInChI=1S/C23H17N3O5/c1-29-16-6-4-5-15(12-16)26-23(28)18-8-3-2-7-17(18)21(25-26)22(27)24-14-9-10-19-20(11-14)31-13-30-19/h2-12H,13H2,1H3,(H,24,27)
InChIKeyWHMANSZLUFTIJW-UHFFFAOYSA-N
XLogP3.38
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-butyl-4-oxophthalazine-1-carboxamide
CID 2409944
N-Benzo[1,3]dioxol-5-yl-3-[(4-methoxy-benzoyl)-hydrazono]-butyramide
CID 9627967
N-(1,3-benzodioxol-5-yl)-2-methylbenzamide
CID 652863
N-(1,3-benzodioxol-5-yl)-6-carbamimidoylnaphthalene-2-carboxamide
CID 21707157
N-(1,3-benzodioxol-5-yl)-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 2704586
N-(1,3-benzodioxol-5-yl)-3-[(2-methyl-1-oxopropyl)amino]benzamide
CID 649011
N-1,3-benzodioxol-5-yl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 756038
N-1,3-benzodioxol-5-yl-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzamide
CID 1188836
(4E)-4-[(1,3-benzodioxol-5-ylamino)methylidene]-2-(3,4-dimethylphenyl)isoquinoline-1,3-dione
CID 1867868
(E)-2-(benzo[d][1,3]dioxol-5-yl)-4-(((3-hydroxyphenyl)amino)methylene)isoquinoline-1,3(2H,4H)-dione
CID 2034748
N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 2101615
N-(1,3-benzodioxol-5-yl)-3-(2-ethylbutanoylamino)benzamide
CID 2218419

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide (CID 3245640) is N-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide is COc1cccc(-n2nc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3c2=O)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is WHMANSZLUFTIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O5/c1-29-16-6-4-5-15(12-16)26-23(28)18-8-3-2-7-17(18)21(25-26)22(27)24-14-9-10-19-20(11-14)31-13-30-19/h2-12H,13H2,1H3,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
N-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 415.41 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 3245640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).