[4-(2-methoxy-3,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

C21H25N3O3 — CID 110808590

IUPAC[4-(2-methoxy-3,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESCOc1c(C)cc(C)cc1C(=O)N1CCCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C21H25N3O3/c1-15-13-16(2)19(27-3)18(14-15)21(26)24-10-4-9-23(11-12-24)20(25)17-5-7-22-8-6-17/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyLHTNLTBLJYEEPI-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.70
Rot. Bonds3

About [4-(2-methoxy-3,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

[4-(2-methoxy-3,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (PubChem CID 110808590) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is [4-(2-methoxy-3,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-(2-methoxy-3,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
PubChem CID110808590
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name[4-(2-methoxy-3,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESCOc1c(C)cc(C)cc1C(=O)N1CCCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C21H25N3O3/c1-15-13-16(2)19(27-3)18(14-15)21(26)24-10-4-9-23(11-12-24)20(25)17-5-7-22-8-6-17/h5-8,13-14H,4,9-12H2,1-3H3
InChIKeyLHTNLTBLJYEEPI-UHFFFAOYSA-N
XLogP2.70
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808553
cyclopropyl-[4-(2-methoxy-3,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110806493
[4-(4,5-dimethoxy-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 110803086
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110798465
[4-(5-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 86991528
methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 84549542
[4-(4-methoxy-2,3-dimethylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 110803082
(3-bromo-2-methoxy-5-methylphenyl)-pyrrolidin-1-ylmethanone
CID 50883166
[4-(2-methylfuran-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 86991537
[4-(3-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 84513805
[4-(4-chloro-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 86814208

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxy-3,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-(2-methoxy-3,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (CID 110808590) is [4-(2-methoxy-3,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-(2-methoxy-3,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-(2-methoxy-3,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is COc1c(C)cc(C)cc1C(=O)N1CCCN(C(=O)c2ccncc2)CC1.
What is the InChIKey of [4-(2-methoxy-3,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The InChIKey is LHTNLTBLJYEEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-15-13-16(2)19(27-3)18(14-15)21(26)24-10-4-9-23(11-12-24)20(25)17-5-7-22-8-6-17/h5-8,13-14H,4,9-12H2,1-3H3.
What are the key properties of [4-(2-methoxy-3,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
[4-(2-methoxy-3,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone has a molecular weight of 367.45 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxy-3,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 110808590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).