2-[[4-(2-methyl-1-benzofuran-5-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile

C23H23N3O2 — CID 134703564

IUPAC2-[[4-(2-methyl-1-benzofuran-5-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCc1cc2cc(C(=O)N3CCCN(Cc4ccccc4C#N)CC3)ccc2o1
InChIInChI=1S/C23H23N3O2/c1-17-13-21-14-18(7-8-22(21)28-17)23(27)26-10-4-9-25(11-12-26)16-20-6-3-2-5-19(20)15-24/h2-3,5-8,13-14H,4,9-12,16H2,1H3
InChIKeySURJFRJBOTYUBG-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.96
Rot. Bonds3

About 2-[[4-(2-methyl-1-benzofuran-5-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile

2-[[4-(2-methyl-1-benzofuran-5-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 134703564) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-[[4-(2-methyl-1-benzofuran-5-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(2-methyl-1-benzofuran-5-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID134703564
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name2-[[4-(2-methyl-1-benzofuran-5-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCc1cc2cc(C(=O)N3CCCN(Cc4ccccc4C#N)CC3)ccc2o1
InChIInChI=1S/C23H23N3O2/c1-17-13-21-14-18(7-8-22(21)28-17)23(27)26-10-4-9-25(11-12-26)16-20-6-3-2-5-19(20)15-24/h2-3,5-8,13-14H,4,9-12,16H2,1H3
InChIKeySURJFRJBOTYUBG-UHFFFAOYSA-N
XLogP3.96
TPSA60.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[4-(2-methyl-1-benzofuran-5-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 138807569
2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 31033858
2-[[4-(1-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 137334393
2-[[4-(1-phenylcyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 137345347
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
(3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38991861
tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
2-[[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 51172922
[3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 127245263
2-[[4-(1-methyl-3-propylpyrazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 70758341
(2-methyl-1-benzofuran-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 138386120
2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile
CID 36922445

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methyl-1-benzofuran-5-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-(2-methyl-1-benzofuran-5-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile (CID 134703564) is 2-[[4-(2-methyl-1-benzofuran-5-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-(2-methyl-1-benzofuran-5-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-(2-methyl-1-benzofuran-5-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile is Cc1cc2cc(C(=O)N3CCCN(Cc4ccccc4C#N)CC3)ccc2o1.
What is the InChIKey of 2-[[4-(2-methyl-1-benzofuran-5-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is SURJFRJBOTYUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-17-13-21-14-18(7-8-22(21)28-17)23(27)26-10-4-9-25(11-12-26)16-20-6-3-2-5-19(20)15-24/h2-3,5-8,13-14H,4,9-12,16H2,1H3.
What are the key properties of 2-[[4-(2-methyl-1-benzofuran-5-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
2-[[4-(2-methyl-1-benzofuran-5-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 373.46 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methyl-1-benzofuran-5-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 134703564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).