3-[4-[4-(benzotriazol-2-yl)butyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole;hydrochloride

C21H24ClFN6O — CID 177306596

IUPAC3-[4-[4-(benzotriazol-2-yl)butyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole;hydrochloride
SMILESCl.Fc1ccc2c(N3CCN(CCCCn4nc5ccccc5n4)CC3)noc2c1
InChIInChI=1S/C21H23FN6O.ClH/c22-16-7-8-17-20(15-16)29-25-21(17)27-13-11-26(12-14-27)9-3-4-10-28-23-18-5-1-2-6-19(18)24-28;/h1-2,5-8,15H,3-4,9-14H2;1H
InChIKeyCMWAVBFWGMQKJR-UHFFFAOYSA-N
MW430.92 g/mol
LogP3.74
Rot. Bonds6

About 3-[4-[4-(benzotriazol-2-yl)butyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole;hydrochloride

3-[4-[4-(benzotriazol-2-yl)butyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole;hydrochloride (PubChem CID 177306596) has the molecular formula C21H24ClFN6O and a molecular weight of 430.92 g/mol. Its IUPAC name is 3-[4-[4-(benzotriazol-2-yl)butyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole;hydrochloride.

Molecular Properties

Compound Name3-[4-[4-(benzotriazol-2-yl)butyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole;hydrochloride
PubChem CID177306596
Molecular FormulaC21H24ClFN6O
Molecular Weight430.92 g/mol
Exact Mass430.17
IUPAC Name3-[4-[4-(benzotriazol-2-yl)butyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole;hydrochloride
SMILESCl.Fc1ccc2c(N3CCN(CCCCn4nc5ccccc5n4)CC3)noc2c1
InChIInChI=1S/C21H23FN6O.ClH/c22-16-7-8-17-20(15-16)29-25-21(17)27-13-11-26(12-14-27)9-3-4-10-28-23-18-5-1-2-6-19(18)24-28;/h1-2,5-8,15H,3-4,9-14H2;1H
InChIKeyCMWAVBFWGMQKJR-UHFFFAOYSA-N
XLogP3.74
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.92
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-[4-(benzotriazol-2-yl)butyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole;hydrochloride?
The IUPAC name of 3-[4-[4-(benzotriazol-2-yl)butyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole;hydrochloride (CID 177306596) is 3-[4-[4-(benzotriazol-2-yl)butyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole;hydrochloride.
What is the SMILES notation for 3-[4-[4-(benzotriazol-2-yl)butyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole;hydrochloride?
The canonical SMILES for 3-[4-[4-(benzotriazol-2-yl)butyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole;hydrochloride is Cl.Fc1ccc2c(N3CCN(CCCCn4nc5ccccc5n4)CC3)noc2c1.
What is the InChIKey of 3-[4-[4-(benzotriazol-2-yl)butyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole;hydrochloride?
The InChIKey is CMWAVBFWGMQKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O.ClH/c22-16-7-8-17-20(15-16)29-25-21(17)27-13-11-26(12-14-27)9-3-4-10-28-23-18-5-1-2-6-19(18)24-28;/h1-2,5-8,15H,3-4,9-14H2;1H.
What are the key properties of 3-[4-[4-(benzotriazol-2-yl)butyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole;hydrochloride?
3-[4-[4-(benzotriazol-2-yl)butyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole;hydrochloride has a molecular weight of 430.92 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(benzotriazol-2-yl)butyl]piperazin-1-yl]-6-fluoro-1,2-benzoxazole;hydrochloride is sourced from PubChem (CID 177306596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).