(2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone

C19H21N5O2 — CID 83275491

IUPAC(2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccccc1C(=O)N1CCCN(c2nnc3ccccn23)CC1
InChIInChI=1S/C19H21N5O2/c1-26-16-8-3-2-7-15(16)18(25)22-10-6-11-23(14-13-22)19-21-20-17-9-4-5-12-24(17)19/h2-5,7-9,12H,6,10-11,13-14H2,1H3
InChIKeyJGUBKPCERLVPAK-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.09
Rot. Bonds3

About (2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone

(2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 83275491) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is (2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
PubChem CID83275491
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name(2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccccc1C(=O)N1CCCN(c2nnc3ccccn23)CC1
InChIInChI=1S/C19H21N5O2/c1-26-16-8-3-2-7-15(16)18(25)22-10-6-11-23(14-13-22)19-21-20-17-9-4-5-12-24(17)19/h2-5,7-9,12H,6,10-11,13-14H2,1H3
InChIKeyJGUBKPCERLVPAK-UHFFFAOYSA-N
XLogP2.09
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone (CID 83275491) is (2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone is COc1ccccc1C(=O)N1CCCN(c2nnc3ccccn23)CC1.
What is the InChIKey of (2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is JGUBKPCERLVPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-26-16-8-3-2-7-15(16)18(25)22-10-6-11-23(14-13-22)19-21-20-17-9-4-5-12-24(17)19/h2-5,7-9,12H,6,10-11,13-14H2,1H3.
What are the key properties of (2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone?
(2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 351.41 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 83275491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).