1-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone

C20H27N5O2 — CID 110263122

IUPAC1-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone
SMILESCN1CCCCC1c1nnc2n1CCN(C(=O)COc1ccccc1)CC2
InChIInChI=1S/C20H27N5O2/c1-23-11-6-5-9-17(23)20-22-21-18-10-12-24(13-14-25(18)20)19(26)15-27-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3
InChIKeyIDEAOGLFFFOMJG-UHFFFAOYSA-N
MW369.47 g/mol
LogP1.90
Rot. Bonds4

About 1-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone

1-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone (PubChem CID 110263122) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone
PubChem CID110263122
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name1-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone
SMILESCN1CCCCC1c1nnc2n1CCN(C(=O)COc1ccccc1)CC2
InChIInChI=1S/C20H27N5O2/c1-23-11-6-5-9-17(23)20-22-21-18-10-12-24(13-14-25(18)20)19(26)15-27-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3
InChIKeyIDEAOGLFFFOMJG-UHFFFAOYSA-N
XLogP1.90
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone with MolForge

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Related Compounds

1-[3-[(2R)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone
CID 92622353
1-[3-[(2R)-1-acetylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone
CID 95832888
1-[2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-phenoxyethanone
CID 110263652
2-phenoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 75870706
(3-methoxyphenyl)-[3-[(2R)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 92622318
2-(4-fluorophenoxy)-1-[3-[(3R)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 92623966
1-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 56783112
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110797836
1-[3-[(2S)-1-(2-phenylethyl)pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 92624971
cyclopentyl-[3-[(2R)-1-methylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 95833920
1-[3-(1-acetylpyrrolidin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(4-fluorophenoxy)ethanone
CID 110263619

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone?
The IUPAC name of 1-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone (CID 110263122) is 1-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone is CN1CCCCC1c1nnc2n1CCN(C(=O)COc1ccccc1)CC2.
What is the InChIKey of 1-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone?
The InChIKey is IDEAOGLFFFOMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-23-11-6-5-9-17(23)20-22-21-18-10-12-24(13-14-25(18)20)19(26)15-27-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3.
What are the key properties of 1-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone?
1-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone has a molecular weight of 369.47 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone is sourced from PubChem (CID 110263122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).