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

C20H22ClN5O2 — CID 53203462

IUPAC2-(2-chloro-4-methoxyphenyl)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCCN(c3nnc4ccccn34)CC2)c(Cl)c1
InChIInChI=1S/C20H22ClN5O2/c1-28-16-7-6-15(17(21)14-16)13-19(27)24-8-4-9-25(12-11-24)20-23-22-18-5-2-3-10-26(18)20/h2-3,5-7,10,14H,4,8-9,11-13H2,1H3
InChIKeyORLPISUALHWBSZ-UHFFFAOYSA-N
MW399.88 g/mol
LogP2.67
Rot. Bonds4

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

2-(2-chloro-4-methoxyphenyl)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 53203462) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 2-(2-chloro-4-methoxyphenyl)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-methoxyphenyl)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID53203462
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name2-(2-chloro-4-methoxyphenyl)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCCN(c3nnc4ccccn34)CC2)c(Cl)c1
InChIInChI=1S/C20H22ClN5O2/c1-28-16-7-6-15(17(21)14-16)13-19(27)24-8-4-9-25(12-11-24)20-23-22-18-5-2-3-10-26(18)20/h2-3,5-7,10,14H,4,8-9,11-13H2,1H3
InChIKeyORLPISUALHWBSZ-UHFFFAOYSA-N
XLogP2.67
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-methoxyphenyl)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]propan-1-one
CID 53203397
3-cyclopentyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]propan-1-one
CID 53203453
1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 53203400
(3-fluoro-4-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
CID 87054141
1-[4-[2-(2-chloro-4-methoxyphenyl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 110800357
1-[2-(2-chloro-4-methoxyphenyl)acetyl]piperidine-4-carboxamide
CID 110769975
3-phenyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]propan-1-one
CID 83278566
(1,5-dimethylpyrazol-3-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
CID 139598620
(1-ethylpyrazol-3-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
CID 53203469
[(2S)-1-methylpyrrolidin-2-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
CID 138808781
1-[4-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 53203723
2-pyrazol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]butan-1-one
CID 138807835

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methoxyphenyl)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-4-methoxyphenyl)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]ethanone (CID 53203462) is 2-(2-chloro-4-methoxyphenyl)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-4-methoxyphenyl)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-4-methoxyphenyl)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]ethanone is COc1ccc(CC(=O)N2CCCN(c3nnc4ccccn34)CC2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-methoxyphenyl)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is ORLPISUALHWBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-28-16-7-6-15(17(21)14-16)13-19(27)24-8-4-9-25(12-11-24)20-23-22-18-5-2-3-10-26(18)20/h2-3,5-7,10,14H,4,8-9,11-13H2,1H3.
What are the key properties of 2-(2-chloro-4-methoxyphenyl)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]ethanone?
2-(2-chloro-4-methoxyphenyl)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 399.88 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methoxyphenyl)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 53203462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).