1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]ethanone

C22H25FN5O+ — CID 7223886

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]ethanone
SMILESO=C(C[NH+]1CCC(n2nnc3cc(F)ccc32)CC1)N1CCCc2ccccc21
InChIInChI=1S/C22H24FN5O/c23-17-7-8-21-19(14-17)24-25-28(21)18-9-12-26(13-10-18)15-22(29)27-11-3-5-16-4-1-2-6-20(16)27/h1-2,4,6-8,14,18H,3,5,9-13,15H2/p+1
InChIKeyHOQFVIAOGSBDFY-UHFFFAOYSA-O
MW394.47 g/mol
LogP1.77
Rot. Bonds3

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]ethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]ethanone (PubChem CID 7223886) has the molecular formula C22H25FN5O+ and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]ethanone
PubChem CID7223886
Molecular FormulaC22H25FN5O+
Molecular Weight394.47 g/mol
Exact Mass394.20
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]ethanone
SMILESO=C(C[NH+]1CCC(n2nnc3cc(F)ccc32)CC1)N1CCCc2ccccc21
InChIInChI=1S/C22H24FN5O/c23-17-7-8-21-19(14-17)24-25-28(21)18-9-12-26(13-10-18)15-22(29)27-11-3-5-16-4-1-2-6-20(16)27/h1-2,4,6-8,14,18H,3,5,9-13,15H2/p+1
InChIKeyHOQFVIAOGSBDFY-UHFFFAOYSA-O
XLogP1.77
TPSA55.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(3-Fluorophenyl)indazol-1-yl]-1-piperidin-1-ylethanone
CID 56837421
1-(2-Methyl-2,3-dihydroindol-1-yl)-2-[4-[5-(trifluoromethyl)-1-benzotriazolyl]-1-piperidinyl]ethanone
CID 3229070
Cmdc.202100576, 19d
CID 156907378
1-(2,3-Dihydro-indol-1-yl)-2-[4-(5-trifluoromethyl-benzotriazol-1-yl)-piperidin-1-yl]-ethanone
CID 645204
2-(4-Benzotriazol-1-yl-piperidin-1-yl)-N-indan-5-yl-acetamide
CID 645302
2-[4-(5-Methyl-benzotriazol-1-yl)-piperidin-1-yl]-N-(2-morpholin-4-yl-phenyl)-acetamide
CID 648572
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-[4-(5-fluoro-benzotriazol-1-yl)-piperidin-1-yl]-ethanone
CID 650975
N-Cyclopropyl-2-[4-(5-fluoro-benzotriazol-1-yl)-piperidin-1-yl]-acetamide
CID 652281
2-[4-(5-Fluoro-benzotriazol-1-yl)-piperidin-1-yl]-N-indan-5-yl-acetamide
CID 652543
2-(1H-1,2,3-benzotriazol-1-yl)-N-benzylacetamide
CID 733623
2-(1H-1,2,3-benzotriazol-1-yl)-N-(2-methylphenyl)acetamide
CID 863036
2-(4-Benzotriazol-1-yl-piperidin-1-yl)-N-o-tolyl-acetamide
CID 1469608

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]ethanone (CID 7223886) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]ethanone is O=C(C[NH+]1CCC(n2nnc3cc(F)ccc32)CC1)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]ethanone?
The InChIKey is HOQFVIAOGSBDFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24FN5O/c23-17-7-8-21-19(14-17)24-25-28(21)18-9-12-26(13-10-18)15-22(29)27-11-3-5-16-4-1-2-6-20(16)27/h1-2,4,6-8,14,18H,3,5,9-13,15H2/p+1.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]ethanone has a molecular weight of 394.47 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]ethanone is sourced from PubChem (CID 7223886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).