3-[3-[4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C21H26ClFN4 — CID 59939398

IUPAC3-[3-[4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESFc1cc(Cl)ccc1C1=CCN(CCCc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C21H26ClFN4/c22-17-7-8-18(19(23)15-17)16-9-13-26(14-10-16)11-4-6-21-25-24-20-5-2-1-3-12-27(20)21/h7-9,15H,1-6,10-14H2
InChIKeyFYSWWPMMBSMNHT-UHFFFAOYSA-N
MW388.92 g/mol
LogP4.52
Rot. Bonds5

About 3-[3-[4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[3-[4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 59939398) has the molecular formula C21H26ClFN4 and a molecular weight of 388.92 g/mol. Its IUPAC name is 3-[3-[4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[3-[4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID59939398
Molecular FormulaC21H26ClFN4
Molecular Weight388.92 g/mol
Exact Mass388.18
IUPAC Name3-[3-[4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESFc1cc(Cl)ccc1C1=CCN(CCCc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C21H26ClFN4/c22-17-7-8-18(19(23)15-17)16-9-13-26(14-10-16)11-4-6-21-25-24-20-5-2-1-3-12-27(20)21/h7-9,15H,1-6,10-14H2
InChIKeyFYSWWPMMBSMNHT-UHFFFAOYSA-N
XLogP4.52
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[3-[4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[3-[4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 59939398) is 3-[3-[4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[3-[4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[3-[4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Fc1cc(Cl)ccc1C1=CCN(CCCc2nnc3n2CCCCC3)CC1.
What is the InChIKey of 3-[3-[4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is FYSWWPMMBSMNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4/c22-17-7-8-18(19(23)15-17)16-9-13-26(14-10-16)11-4-6-21-25-24-20-5-2-1-3-12-27(20)21/h7-9,15H,1-6,10-14H2.
What are the key properties of 3-[3-[4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[3-[4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 388.92 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 59939398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).