7-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one

C21H21N3O4 — CID 13236385

IUPAC7-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)cc2N1
InChIInChI=1S/C21H21N3O4/c25-20-6-3-14-1-4-16(12-17(14)22-20)23-7-9-24(10-8-23)21(26)15-2-5-18-19(11-15)28-13-27-18/h1-2,4-5,11-12H,3,6-10,13H2,(H,22,25)
InChIKeyORFXQNLJDOECSG-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.26
Rot. Bonds2

About 7-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one

7-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 13236385) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 7-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID13236385
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name7-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)cc2N1
InChIInChI=1S/C21H21N3O4/c25-20-6-3-14-1-4-16(12-17(14)22-20)23-7-9-24(10-8-23)21(26)15-2-5-18-19(11-15)28-13-27-18/h1-2,4-5,11-12H,3,6-10,13H2,(H,22,25)
InChIKeyORFXQNLJDOECSG-UHFFFAOYSA-N
XLogP2.26
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Related Compounds

1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 113079614
1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565610
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone
CID 113079599
6-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butanoyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 13064836
6-[4-(3-chlorobenzoyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 13236324
6-[4-(4-ethylbenzoyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 15789043
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 113079610
3-[4-(1,3-benzodioxol-5-yl)piperazine-1-carbonyl]benzoate
CID 2051749
7-(piperazine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 13369863
1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
CID 113077448
1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162634923

Frequently Asked Questions

What is the IUPAC name of 7-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one (CID 13236385) is 7-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2ccc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)cc2N1.
What is the InChIKey of 7-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is ORFXQNLJDOECSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-20-6-3-14-1-4-16(12-17(14)22-20)23-7-9-24(10-8-23)21(26)15-2-5-18-19(11-15)28-13-27-18/h1-2,4-5,11-12H,3,6-10,13H2,(H,22,25).
What are the key properties of 7-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one?
7-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 379.42 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 13236385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).