3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(4-indazol-1-ylbutyl)butan-1-amine

C22H25FN4O — CID 123977785

IUPAC3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(4-indazol-1-ylbutyl)butan-1-amine
SMILESCC(CCNCCCCn1ncc2ccccc21)c1noc2cc(F)ccc12
InChIInChI=1S/C22H25FN4O/c1-16(22-19-9-8-18(23)14-21(19)28-26-22)10-12-24-11-4-5-13-27-20-7-3-2-6-17(20)15-25-27/h2-3,6-9,14-16,24H,4-5,10-13H2,1H3
InChIKeyDBTKGBSYFCNGFO-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.88
Rot. Bonds9

About 3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(4-indazol-1-ylbutyl)butan-1-amine

3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(4-indazol-1-ylbutyl)butan-1-amine (PubChem CID 123977785) has the molecular formula C22H25FN4O and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(4-indazol-1-ylbutyl)butan-1-amine.

Molecular Properties

Compound Name3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(4-indazol-1-ylbutyl)butan-1-amine
PubChem CID123977785
Molecular FormulaC22H25FN4O
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(4-indazol-1-ylbutyl)butan-1-amine
SMILESCC(CCNCCCCn1ncc2ccccc21)c1noc2cc(F)ccc12
InChIInChI=1S/C22H25FN4O/c1-16(22-19-9-8-18(23)14-21(19)28-26-22)10-12-24-11-4-5-13-27-20-7-3-2-6-17(20)15-25-27/h2-3,6-9,14-16,24H,4-5,10-13H2,1H3
InChIKeyDBTKGBSYFCNGFO-UHFFFAOYSA-N
XLogP4.88
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(4-indazol-1-ylbutyl)butan-1-amine 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

6-fluoro-3-[1-[3-(5-fluoro-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 141745660
5-fluoro-3-(1-(6-(1-methyl-1 H-pyrazol-4-yl)pyridazin-3-yl)piperidin-4-yl)benzo[d]isoxazole
CID 71585294
6-[[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-1,5,6,7-tetrahydroindazol-4-one
CID 23625925
6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-1-methyl-6,7-dihydro-5H-indazol-4-one
CID 44441219
N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 25206706
5-Fluoro-3-[1-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]piperidin-4-yl]-1,2-benzoxazole
CID 89628036
5-Fluoro-3-[1-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperidin-4-yl]-1,2-benzoxazole
CID 89628037
5-fluoro-3-[1-[6-(1H-pyrazol-4-yl)pyridazin-3-yl]piperidin-4-yl]-1,2-benzoxazole
CID 89628094
3-[1-[6-(1-Ethylpyrazol-4-yl)pyridazin-3-yl]piperidin-4-yl]-5-fluoro-1,2-benzoxazole
CID 117741493
US10889564, Example 28
CID 129104693
US10745401, Example 30
CID 146343555
US10745401, Example 43
CID 146343567

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(4-indazol-1-ylbutyl)butan-1-amine?
The IUPAC name of 3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(4-indazol-1-ylbutyl)butan-1-amine (CID 123977785) is 3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(4-indazol-1-ylbutyl)butan-1-amine.
What is the SMILES notation for 3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(4-indazol-1-ylbutyl)butan-1-amine?
The canonical SMILES for 3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(4-indazol-1-ylbutyl)butan-1-amine is CC(CCNCCCCn1ncc2ccccc21)c1noc2cc(F)ccc12.
What is the InChIKey of 3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(4-indazol-1-ylbutyl)butan-1-amine?
The InChIKey is DBTKGBSYFCNGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O/c1-16(22-19-9-8-18(23)14-21(19)28-26-22)10-12-24-11-4-5-13-27-20-7-3-2-6-17(20)15-25-27/h2-3,6-9,14-16,24H,4-5,10-13H2,1H3.
What are the key properties of 3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(4-indazol-1-ylbutyl)butan-1-amine?
3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(4-indazol-1-ylbutyl)butan-1-amine has a molecular weight of 380.47 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-1,2-benzoxazol-3-yl)-N-(4-indazol-1-ylbutyl)butan-1-amine is sourced from PubChem (CID 123977785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).