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

C22H27N5O2 — CID 110260221

IUPAC(2-methyl-1-benzofuran-5-yl)-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
SMILESCc1cc2cc(C(=O)N3CCc4nnc(C5CCCN(C)C5)n4CC3)ccc2o1
InChIInChI=1S/C22H27N5O2/c1-15-12-18-13-16(5-6-19(18)29-15)22(28)26-9-7-20-23-24-21(27(20)11-10-26)17-4-3-8-25(2)14-17/h5-6,12-13,17H,3-4,7-11,14H2,1-2H3
InChIKeyZNQKIUGOGPXQRT-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.84
Rot. Bonds2

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

(2-methyl-1-benzofuran-5-yl)-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone (PubChem CID 110260221) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (2-methyl-1-benzofuran-5-yl)-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone.

Molecular Properties

Compound Name(2-methyl-1-benzofuran-5-yl)-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
PubChem CID110260221
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name(2-methyl-1-benzofuran-5-yl)-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
SMILESCc1cc2cc(C(=O)N3CCc4nnc(C5CCCN(C)C5)n4CC3)ccc2o1
InChIInChI=1S/C22H27N5O2/c1-15-12-18-13-16(5-6-19(18)29-15)22(28)26-9-7-20-23-24-21(27(20)11-10-26)17-4-3-8-25(2)14-17/h5-6,12-13,17H,3-4,7-11,14H2,1-2H3
InChIKeyZNQKIUGOGPXQRT-UHFFFAOYSA-N
XLogP2.84
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[4-(methoxymethyl)phenyl]-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 110260219
(2-methyl-1-benzofuran-5-yl)-[3-(1-methylimidazol-2-yl)piperidin-1-yl]methanone
CID 72864618
2,2-dimethyl-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
CID 110260197
[3-[(3R)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(1,3-thiazol-4-yl)methanone
CID 95828788
[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 164691948
3-(4-methoxyphenyl)-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
CID 110260199
2-(4-fluorophenyl)-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110260206
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
3-cyclopentyl-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
CID 110260198
[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 110259339
[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 31192928
(2-methyl-1-benzofuran-5-yl)-[3-(6-phenyl-2-pyridinyl)piperidin-1-yl]methanone
CID 110089978

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-benzofuran-5-yl)-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
The IUPAC name of (2-methyl-1-benzofuran-5-yl)-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone (CID 110260221) is (2-methyl-1-benzofuran-5-yl)-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone.
What is the SMILES notation for (2-methyl-1-benzofuran-5-yl)-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
The canonical SMILES for (2-methyl-1-benzofuran-5-yl)-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone is Cc1cc2cc(C(=O)N3CCc4nnc(C5CCCN(C)C5)n4CC3)ccc2o1.
What is the InChIKey of (2-methyl-1-benzofuran-5-yl)-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
The InChIKey is ZNQKIUGOGPXQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-15-12-18-13-16(5-6-19(18)29-15)22(28)26-9-7-20-23-24-21(27(20)11-10-26)17-4-3-8-25(2)14-17/h5-6,12-13,17H,3-4,7-11,14H2,1-2H3.
What are the key properties of (2-methyl-1-benzofuran-5-yl)-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
(2-methyl-1-benzofuran-5-yl)-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone has a molecular weight of 393.49 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-benzofuran-5-yl)-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone is sourced from PubChem (CID 110260221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).