3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C19H25FN4 — CID 71942908

IUPAC3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESFc1ccc(CN2CCCC(c3nnc4n3CCCCC4)C2)cc1
InChIInChI=1S/C19H25FN4/c20-17-9-7-15(8-10-17)13-23-11-4-5-16(14-23)19-22-21-18-6-2-1-3-12-24(18)19/h7-10,16H,1-6,11-14H2
InChIKeyBLBSXZHLCYQPAC-UHFFFAOYSA-N
MW328.43 g/mol
LogP3.52
Rot. Bonds3

About 3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 71942908) has the molecular formula C19H25FN4 and a molecular weight of 328.43 g/mol. Its IUPAC name is 3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID71942908
Molecular FormulaC19H25FN4
Molecular Weight328.43 g/mol
Exact Mass328.21
IUPAC Name3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESFc1ccc(CN2CCCC(c3nnc4n3CCCCC4)C2)cc1
InChIInChI=1S/C19H25FN4/c20-17-9-7-15(8-10-17)13-23-11-4-5-16(14-23)19-22-21-18-6-2-1-3-12-24(18)19/h7-10,16H,1-6,11-14H2
InChIKeyBLBSXZHLCYQPAC-UHFFFAOYSA-N
XLogP3.52
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 75870689
1-(4-fluorophenoxy)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol
CID 154833664
3-[1-[(6-chloro-5-fluoro-3-pyridinyl)methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 122154645
3-[1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 154806867
3-[1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 126771219
3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-sulfonyl fluoride
CID 146094303
3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(4-fluorophenyl)methyl]piperidine
CID 45181789
(2-fluorophenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 75870704
2-(4-methylphenyl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 75870725
(3R)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine
CID 51531587
1-[(4-fluorophenyl)methyl]-3-(1H-imidazol-2-yl)piperidine
CID 75512434
1-[(4-fluorophenyl)methyl]pyrrolidine
CID 10631195

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 71942908) is 3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Fc1ccc(CN2CCCC(c3nnc4n3CCCCC4)C2)cc1.
What is the InChIKey of 3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is BLBSXZHLCYQPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4/c20-17-9-7-15(8-10-17)13-23-11-4-5-16(14-23)19-22-21-18-6-2-1-3-12-24(18)19/h7-10,16H,1-6,11-14H2.
What are the key properties of 3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 328.43 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 71942908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).