(3-methyl-1-benzofuran-2-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone

C21H23N3O2 — CID 23739584

IUPAC(3-methyl-1-benzofuran-2-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1c(C(=O)N2CCCN(Cc3ccccn3)CC2)oc2ccccc12
InChIInChI=1S/C21H23N3O2/c1-16-18-8-2-3-9-19(18)26-20(16)21(25)24-12-6-11-23(13-14-24)15-17-7-4-5-10-22-17/h2-5,7-10H,6,11-15H2,1H3
InChIKeyKIPIMXRUOHXURK-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.48
Rot. Bonds3

About (3-methyl-1-benzofuran-2-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone

(3-methyl-1-benzofuran-2-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 23739584) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (3-methyl-1-benzofuran-2-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-methyl-1-benzofuran-2-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID23739584
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(3-methyl-1-benzofuran-2-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1c(C(=O)N2CCCN(Cc3ccccn3)CC2)oc2ccccc12
InChIInChI=1S/C21H23N3O2/c1-16-18-8-2-3-9-19(18)26-20(16)21(25)24-12-6-11-23(13-14-24)15-17-7-4-5-10-22-17/h2-5,7-10H,6,11-15H2,1H3
InChIKeyKIPIMXRUOHXURK-UHFFFAOYSA-N
XLogP3.48
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-methyl-1-benzofuran-2-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 95751760
(3-methyl-1-benzofuran-2-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856061
1-[4-(3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]ethanone
CID 24686604
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-(4-pyrimidin-2-ylphenyl)methanone
CID 119066976
(3-methyl-1-benzofuran-2-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 9120102
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone;hydrochloride
CID 52985233
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 90647769
(4-benzyl-1,4-diazepan-1-yl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 18157497
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 9092800
(3,5-dimethyl-1-benzofuran-2-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 28784356
(4-benzyl-1,4-diazepan-1-yl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 18157490
(4-hydroxy-4-methylazepan-1-yl)-(3-methyl-1-benzofuran-2-yl)methanone
CID 107406469

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-benzofuran-2-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-methyl-1-benzofuran-2-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 23739584) is (3-methyl-1-benzofuran-2-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-methyl-1-benzofuran-2-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-methyl-1-benzofuran-2-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone is Cc1c(C(=O)N2CCCN(Cc3ccccn3)CC2)oc2ccccc12.
What is the InChIKey of (3-methyl-1-benzofuran-2-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is KIPIMXRUOHXURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-16-18-8-2-3-9-19(18)26-20(16)21(25)24-12-6-11-23(13-14-24)15-17-7-4-5-10-22-17/h2-5,7-10H,6,11-15H2,1H3.
What are the key properties of (3-methyl-1-benzofuran-2-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
(3-methyl-1-benzofuran-2-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 349.43 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-benzofuran-2-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 23739584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).