8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine

C21H22ClN5 — CID 162660856

IUPAC8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
SMILESClc1ccc2c(c1)CCCc1nnc(C3CCN(c4ccccn4)CC3)n1-2
InChIInChI=1S/C21H22ClN5/c22-17-7-8-18-16(14-17)4-3-6-20-24-25-21(27(18)20)15-9-12-26(13-10-15)19-5-1-2-11-23-19/h1-2,5,7-8,11,14-15H,3-4,6,9-10,12-13H2
InChIKeyRCCFFEIBQPCVBO-UHFFFAOYSA-N
MW379.89 g/mol
LogP4.19
Rot. Bonds2

About 8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine

8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine (PubChem CID 162660856) has the molecular formula C21H22ClN5 and a molecular weight of 379.89 g/mol. Its IUPAC name is 8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine.

Molecular Properties

Compound Name8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
PubChem CID162660856
Molecular FormulaC21H22ClN5
Molecular Weight379.89 g/mol
Exact Mass379.16
IUPAC Name8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
SMILESClc1ccc2c(c1)CCCc1nnc(C3CCN(c4ccccn4)CC3)n1-2
InChIInChI=1S/C21H22ClN5/c22-17-7-8-18-16(14-17)4-3-6-20-24-25-21(27(18)20)15-9-12-26(13-10-15)19-5-1-2-11-23-19/h1-2,5,7-8,11,14-15H,3-4,6,9-10,12-13H2
InChIKeyRCCFFEIBQPCVBO-UHFFFAOYSA-N
XLogP4.19
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The IUPAC name of 8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine (CID 162660856) is 8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine.
What is the SMILES notation for 8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The canonical SMILES for 8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine is Clc1ccc2c(c1)CCCc1nnc(C3CCN(c4ccccn4)CC3)n1-2.
What is the InChIKey of 8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The InChIKey is RCCFFEIBQPCVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5/c22-17-7-8-18-16(14-17)4-3-6-20-24-25-21(27(18)20)15-9-12-26(13-10-15)19-5-1-2-11-23-19/h1-2,5,7-8,11,14-15H,3-4,6,9-10,12-13H2.
What are the key properties of 8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine has a molecular weight of 379.89 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine is sourced from PubChem (CID 162660856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).