3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one

C23H26ClN5O2 — CID 4198404

IUPAC3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one
SMILESO=C(CCCCCn1nnc2ccccc2c1=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H26ClN5O2/c24-18-7-6-8-19(17-18)27-13-15-28(16-14-27)22(30)11-2-1-5-12-29-23(31)20-9-3-4-10-21(20)25-26-29/h3-4,6-10,17H,1-2,5,11-16H2
InChIKeyCSFLSEGTWFAIAI-UHFFFAOYSA-N
MW439.95 g/mol
LogP3.35
Rot. Bonds7

About 3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one

3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one (PubChem CID 4198404) has the molecular formula C23H26ClN5O2 and a molecular weight of 439.95 g/mol. Its IUPAC name is 3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one
PubChem CID4198404
Molecular FormulaC23H26ClN5O2
Molecular Weight439.95 g/mol
Exact Mass439.18
IUPAC Name3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one
SMILESO=C(CCCCCn1nnc2ccccc2c1=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H26ClN5O2/c24-18-7-6-8-19(17-18)27-13-15-28(16-14-27)22(30)11-2-1-5-12-29-23(31)20-9-3-4-10-21(20)25-26-29/h3-4,6-10,17H,1-2,5,11-16H2
InChIKeyCSFLSEGTWFAIAI-UHFFFAOYSA-N
XLogP3.35
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one (CID 4198404) is 3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one is O=C(CCCCCn1nnc2ccccc2c1=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one?
The InChIKey is CSFLSEGTWFAIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2/c24-18-7-6-8-19(17-18)27-13-15-28(16-14-27)22(30)11-2-1-5-12-29-23(31)20-9-3-4-10-21(20)25-26-29/h3-4,6-10,17H,1-2,5,11-16H2.
What are the key properties of 3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one?
3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one has a molecular weight of 439.95 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(3-chlorophenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 4198404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).