3-[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethyl]benzo[f]benzotriazole-4,9-dione

C23H20N6O3 — CID 130182327

IUPAC3-[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethyl]benzo[f]benzotriazole-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1nnn2CCN1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C23H20N6O3/c30-21-15-5-1-2-6-16(15)22(31)20-19(21)25-26-29(20)14-11-27-9-12-28(13-10-27)23-24-17-7-3-4-8-18(17)32-23/h1-8H,9-14H2
InChIKeyZSQAGPRXVORCPJ-UHFFFAOYSA-N
MW428.45 g/mol
LogP2.02
Rot. Bonds4

About 3-[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethyl]benzo[f]benzotriazole-4,9-dione

3-[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethyl]benzo[f]benzotriazole-4,9-dione (PubChem CID 130182327) has the molecular formula C23H20N6O3 and a molecular weight of 428.45 g/mol. Its IUPAC name is 3-[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethyl]benzo[f]benzotriazole-4,9-dione.

Molecular Properties

Compound Name3-[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethyl]benzo[f]benzotriazole-4,9-dione
PubChem CID130182327
Molecular FormulaC23H20N6O3
Molecular Weight428.45 g/mol
Exact Mass428.16
IUPAC Name3-[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethyl]benzo[f]benzotriazole-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1nnn2CCN1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C23H20N6O3/c30-21-15-5-1-2-6-16(15)22(31)20-19(21)25-26-29(20)14-11-27-9-12-28(13-10-27)23-24-17-7-3-4-8-18(17)32-23/h1-8H,9-14H2
InChIKeyZSQAGPRXVORCPJ-UHFFFAOYSA-N
XLogP2.02
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-(4-propylpiperazin-1-yl)-1,3-benzoxazole
CID 11395660
2-[4-(2-phenoxyethyl)piperazin-1-yl]-1,3-benzoxazole
CID 146080024
2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanethioamide
CID 63337071
2-[4-[2-(5-fluorobenzimidazol-1-yl)ethyl]piperazin-1-yl]-1,3-benzoxazole
CID 126858331
2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-1,3-benzoxazole
CID 126770624
4-(1,3-benzoxazol-2-yl)-N,N-diethylpiperazine-1-sulfonamide
CID 33324562
2-[4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 171912728
N-[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethyl]-2-fluorobenzamide
CID 133293554
2-(4-benzhydrylpiperazin-1-yl)-1,3-benzoxazole
CID 24632071
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-morpholin-4-ylmethanone
CID 24632142
2-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]-1,3-benzoxazole
CID 131923933

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethyl]benzo[f]benzotriazole-4,9-dione?
The IUPAC name of 3-[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethyl]benzo[f]benzotriazole-4,9-dione (CID 130182327) is 3-[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethyl]benzo[f]benzotriazole-4,9-dione.
What is the SMILES notation for 3-[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethyl]benzo[f]benzotriazole-4,9-dione?
The canonical SMILES for 3-[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethyl]benzo[f]benzotriazole-4,9-dione is O=C1c2ccccc2C(=O)c2c1nnn2CCN1CCN(c2nc3ccccc3o2)CC1.
What is the InChIKey of 3-[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethyl]benzo[f]benzotriazole-4,9-dione?
The InChIKey is ZSQAGPRXVORCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3/c30-21-15-5-1-2-6-16(15)22(31)20-19(21)25-26-29(20)14-11-27-9-12-28(13-10-27)23-24-17-7-3-4-8-18(17)32-23/h1-8H,9-14H2.
What are the key properties of 3-[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethyl]benzo[f]benzotriazole-4,9-dione?
3-[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethyl]benzo[f]benzotriazole-4,9-dione has a molecular weight of 428.45 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethyl]benzo[f]benzotriazole-4,9-dione is sourced from PubChem (CID 130182327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).