1-benzofuran-2-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone

C18H21N5O2 — CID 137344025

IUPAC1-benzofuran-2-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1nc(CN2CCCN(C(=O)c3cc4ccccc4o3)CC2)n[nH]1
InChIInChI=1S/C18H21N5O2/c1-13-19-17(21-20-13)12-22-7-4-8-23(10-9-22)18(24)16-11-14-5-2-3-6-15(14)25-16/h2-3,5-6,11H,4,7-10,12H2,1H3,(H,19,20,21)
InChIKeyXFMSBZPQEWFGEL-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.21
Rot. Bonds3

About 1-benzofuran-2-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone

1-benzofuran-2-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 137344025) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-benzofuran-2-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name1-benzofuran-2-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID137344025
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name1-benzofuran-2-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1nc(CN2CCCN(C(=O)c3cc4ccccc4o3)CC2)n[nH]1
InChIInChI=1S/C18H21N5O2/c1-13-19-17(21-20-13)12-22-7-4-8-23(10-9-22)18(24)16-11-14-5-2-3-6-15(14)25-16/h2-3,5-6,11H,4,7-10,12H2,1H3,(H,19,20,21)
InChIKeyXFMSBZPQEWFGEL-UHFFFAOYSA-N
XLogP2.21
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

isoquinolin-3-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 138384006
1-benzofuran-2-yl-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone
CID 63394374
1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 134711962
1-benzofuran-2-yl-[4-[(4-fluoro-3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 138378120
ethyl 4-(1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 6457707
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 55929955
1-benzofuran-2-yl-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 37351016
1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 71782896
ethyl (2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 143396956
[2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone
CID 133452313
(2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808918
[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 166230750

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of 1-benzofuran-2-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 137344025) is 1-benzofuran-2-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 1-benzofuran-2-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 1-benzofuran-2-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone is Cc1nc(CN2CCCN(C(=O)c3cc4ccccc4o3)CC2)n[nH]1.
What is the InChIKey of 1-benzofuran-2-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is XFMSBZPQEWFGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-13-19-17(21-20-13)12-22-7-4-8-23(10-9-22)18(24)16-11-14-5-2-3-6-15(14)25-16/h2-3,5-6,11H,4,7-10,12H2,1H3,(H,19,20,21).
What are the key properties of 1-benzofuran-2-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone?
1-benzofuran-2-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 339.40 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 137344025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).