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

C22H20Cl2N4O3 — CID 55955876

IUPAC3-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
SMILESO=C(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)CCn2nnc3ccccc3c2=O)CC1
InChIInChI=1S/C22H20Cl2N4O3/c23-17-6-5-15(13-18(17)24)21(30)14-7-10-27(11-8-14)20(29)9-12-28-22(31)16-3-1-2-4-19(16)25-26-28/h1-6,13-14H,7-12H2
InChIKeyFGGGMFZDYDSZEM-UHFFFAOYSA-N
MW459.33 g/mol
LogP3.61
Rot. Bonds5

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

3-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one (PubChem CID 55955876) has the molecular formula C22H20Cl2N4O3 and a molecular weight of 459.33 g/mol. Its IUPAC name is 3-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
PubChem CID55955876
Molecular FormulaC22H20Cl2N4O3
Molecular Weight459.33 g/mol
Exact Mass458.09
IUPAC Name3-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
SMILESO=C(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)CCn2nnc3ccccc3c2=O)CC1
InChIInChI=1S/C22H20Cl2N4O3/c23-17-6-5-15(13-18(17)24)21(30)14-7-10-27(11-8-14)20(29)9-12-28-22(31)16-3-1-2-4-19(16)25-26-28/h1-6,13-14H,7-12H2
InChIKeyFGGGMFZDYDSZEM-UHFFFAOYSA-N
XLogP3.61
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 55955874
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-[3-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 86785492
3-[3-oxo-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one
CID 46531598
3-[3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 46408551
3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
CID 119635546
3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 120818619
3-[6-(azepan-1-yl)-6-oxohexyl]-1,2,3-benzotriazin-4-one
CID 4911322
3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
CID 120818618
3-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 119488410
3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 35815227
3-[3-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 36632317

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one (CID 55955876) is 3-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one is O=C(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)CCn2nnc3ccccc3c2=O)CC1.
What is the InChIKey of 3-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The InChIKey is FGGGMFZDYDSZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O3/c23-17-6-5-15(13-18(17)24)21(30)14-7-10-27(11-8-14)20(29)9-12-28-22(31)16-3-1-2-4-19(16)25-26-28/h1-6,13-14H,7-12H2.
What are the key properties of 3-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one?
3-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one has a molecular weight of 459.33 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 55955876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).