8-methoxy-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine

C21H23N5O2 — CID 21064040

IUPAC8-methoxy-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
SMILESCOc1ccc2c(c1)COCc1nnc(C3CCN(c4ccccn4)CC3)n1-2
InChIInChI=1S/C21H23N5O2/c1-27-17-5-6-18-16(12-17)13-28-14-20-23-24-21(26(18)20)15-7-10-25(11-8-15)19-4-2-3-9-22-19/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3
InChIKeyGETBWECATPKZGG-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.09
Rot. Bonds3

About 8-methoxy-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine

8-methoxy-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine (PubChem CID 21064040) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 8-methoxy-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine.

Molecular Properties

Compound Name8-methoxy-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
PubChem CID21064040
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name8-methoxy-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
SMILESCOc1ccc2c(c1)COCc1nnc(C3CCN(c4ccccn4)CC3)n1-2
InChIInChI=1S/C21H23N5O2/c1-27-17-5-6-18-16(12-17)13-28-14-20-23-24-21(26(18)20)15-7-10-25(11-8-15)19-4-2-3-9-22-19/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3
InChIKeyGETBWECATPKZGG-UHFFFAOYSA-N
XLogP3.09
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine?
The IUPAC name of 8-methoxy-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine (CID 21064040) is 8-methoxy-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine.
What is the SMILES notation for 8-methoxy-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine?
The canonical SMILES for 8-methoxy-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine is COc1ccc2c(c1)COCc1nnc(C3CCN(c4ccccn4)CC3)n1-2.
What is the InChIKey of 8-methoxy-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine?
The InChIKey is GETBWECATPKZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-27-17-5-6-18-16(12-17)13-28-14-20-23-24-21(26(18)20)15-7-10-25(11-8-15)19-4-2-3-9-22-19/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3.
What are the key properties of 8-methoxy-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine?
8-methoxy-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine has a molecular weight of 377.45 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine is sourced from PubChem (CID 21064040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).