pyridin-2-yl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone

C21H25N3O2 — CID 110816030

IUPACpyridin-2-yl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C)c(C(=O)N2CCCN(C(=O)c3ccccn3)CC2)cc1C
InChIInChI=1S/C21H25N3O2/c1-15-13-17(3)18(14-16(15)2)20(25)23-9-6-10-24(12-11-23)21(26)19-7-4-5-8-22-19/h4-5,7-8,13-14H,6,9-12H2,1-3H3
InChIKeyJHEIYRYFFDKOSZ-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.00
Rot. Bonds2

About pyridin-2-yl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone

pyridin-2-yl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110816030) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is pyridin-2-yl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namepyridin-2-yl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID110816030
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Namepyridin-2-yl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C)c(C(=O)N2CCCN(C(=O)c3ccccn3)CC2)cc1C
InChIInChI=1S/C21H25N3O2/c1-15-13-17(3)18(14-16(15)2)20(25)23-9-6-10-24(12-11-23)21(26)19-7-4-5-8-22-19/h4-5,7-8,13-14H,6,9-12H2,1-3H3
InChIKeyJHEIYRYFFDKOSZ-UHFFFAOYSA-N
XLogP3.00
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylphenyl)methanone
CID 110816131
[4-(5-chloro-4-methoxy-2-methylbenzoyl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 110814060
(2,4-dimethoxyphenyl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816009
[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 110814097
(2-hydroxyphenyl)-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 108534823
[4-(piperidine-1-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 30346280
N-tert-butyl-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 110813237
6-methyl-3-[4-(pyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-4-one
CID 167843423
(2-methyl-1,3-benzoxazol-6-yl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816041
(2,4-dimethoxy-3-methylphenyl)-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 110814077
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110816028
[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
CID 110807707

Frequently Asked Questions

What is the IUPAC name of pyridin-2-yl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of pyridin-2-yl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone (CID 110816030) is pyridin-2-yl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for pyridin-2-yl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for pyridin-2-yl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone is Cc1cc(C)c(C(=O)N2CCCN(C(=O)c3ccccn3)CC2)cc1C.
What is the InChIKey of pyridin-2-yl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is JHEIYRYFFDKOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-15-13-17(3)18(14-16(15)2)20(25)23-9-6-10-24(12-11-23)21(26)19-7-4-5-8-22-19/h4-5,7-8,13-14H,6,9-12H2,1-3H3.
What are the key properties of pyridin-2-yl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone?
pyridin-2-yl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 351.45 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-yl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110816030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).