3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one

C21H18Cl2N4O3 — CID 55955874

IUPAC3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
SMILESO=C(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)Cn2nnc3ccccc3c2=O)CC1
InChIInChI=1S/C21H18Cl2N4O3/c22-16-6-5-14(11-17(16)23)20(29)13-7-9-26(10-8-13)19(28)12-27-21(30)15-3-1-2-4-18(15)24-25-27/h1-6,11,13H,7-10,12H2
InChIKeyCDKAOMBOUJNENZ-UHFFFAOYSA-N
MW445.31 g/mol
LogP3.22
Rot. Bonds4

About 3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one

3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one (PubChem CID 55955874) has the molecular formula C21H18Cl2N4O3 and a molecular weight of 445.31 g/mol. Its IUPAC name is 3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
PubChem CID55955874
Molecular FormulaC21H18Cl2N4O3
Molecular Weight445.31 g/mol
Exact Mass444.08
IUPAC Name3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
SMILESO=C(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)Cn2nnc3ccccc3c2=O)CC1
InChIInChI=1S/C21H18Cl2N4O3/c22-16-6-5-14(11-17(16)23)20(29)13-7-9-26(10-8-13)19(28)12-27-21(30)15-3-1-2-4-18(15)24-25-27/h1-6,11,13H,7-10,12H2
InChIKeyCDKAOMBOUJNENZ-UHFFFAOYSA-N
XLogP3.22
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one with MolForge

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Related Compounds

3-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 55955876
3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 33187138
3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714517
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 30896765
3-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 7583588
3-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 56798223
3-[2-(4-chlorophenyl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714491
3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 9489671
3-[2-[4-(4-methylpentanoyl)piperazin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 55921868
(2R)-1-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 39377779
5-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-N,N-diethyl-5-oxopentanamide
CID 56520872
N-(2,6-dichlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2714538

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one (CID 55955874) is 3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one is O=C(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)Cn2nnc3ccccc3c2=O)CC1.
What is the InChIKey of 3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is CDKAOMBOUJNENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O3/c22-16-6-5-14(11-17(16)23)20(29)13-7-9-26(10-8-13)19(28)12-27-21(30)15-3-1-2-4-18(15)24-25-27/h1-6,11,13H,7-10,12H2.
What are the key properties of 3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 445.31 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 55955874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).