4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one

C28H26N4O4 — CID 31637086

IUPAC4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
SMILESO=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCN(Cc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C28H26N4O4/c33-27-23-9-5-4-8-22(23)26(29-32(27)21-6-2-1-3-7-21)28(34)31-14-12-30(13-15-31)19-20-10-11-24-25(18-20)36-17-16-35-24/h1-11,18H,12-17,19H2
InChIKeyOJOXSNOLWTVSJT-UHFFFAOYSA-N
MW482.54 g/mol
LogP3.11
Rot. Bonds4

About 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one

4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one (PubChem CID 31637086) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one.

Molecular Properties

Compound Name4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
PubChem CID31637086
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Name4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
SMILESO=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCN(Cc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C28H26N4O4/c33-27-23-9-5-4-8-22(23)26(29-32(27)21-6-2-1-3-7-21)28(34)31-14-12-30(13-15-31)19-20-10-11-24-25(18-20)36-17-16-35-24/h1-11,18H,12-17,19H2
InChIKeyOJOXSNOLWTVSJT-UHFFFAOYSA-N
XLogP3.11
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one with MolForge

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Related Compounds

[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 39459342
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
CID 2430820
4-(azetidine-1-carbonyl)-2-phenylphthalazin-1-one
CID 24503340
4-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
CID 55905546
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 2474731
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 31361933
1-(4-benzylpiperazin-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 17496921
2-(3,5-dimethoxyphenyl)-4-(morpholine-4-carbonyl)phthalazin-1-one
CID 4249553
(2,5-dichlorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methanone
CID 31637203
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylquinolin-4-one
CID 30131757
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 31637133
[3,5-bis(trifluoromethyl)phenyl]-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methanone
CID 31362166

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one?
The IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one (CID 31637086) is 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one.
What is the SMILES notation for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one?
The canonical SMILES for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one is O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCN(Cc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one?
The InChIKey is OJOXSNOLWTVSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4/c33-27-23-9-5-4-8-22(23)26(29-32(27)21-6-2-1-3-7-21)28(34)31-14-12-30(13-15-31)19-20-10-11-24-25(18-20)36-17-16-35-24/h1-11,18H,12-17,19H2.
What are the key properties of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one?
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one has a molecular weight of 482.54 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one is sourced from PubChem (CID 31637086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).