1,5,6-trimethyl-3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyridin-2-one

C21H27N3O2 — CID 70757362

IUPAC1,5,6-trimethyl-3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyridin-2-one
SMILESCc1ccccc1N1CCCN(C(=O)c2cc(C)c(C)n(C)c2=O)CC1
InChIInChI=1S/C21H27N3O2/c1-15-8-5-6-9-19(15)23-10-7-11-24(13-12-23)21(26)18-14-16(2)17(3)22(4)20(18)25/h5-6,8-9,14H,7,10-13H2,1-4H3
InChIKeyKWZQNCHTRBYVFD-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.66
Rot. Bonds2

About 1,5,6-trimethyl-3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyridin-2-one

1,5,6-trimethyl-3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyridin-2-one (PubChem CID 70757362) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1,5,6-trimethyl-3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyridin-2-one.

Molecular Properties

Compound Name1,5,6-trimethyl-3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyridin-2-one
PubChem CID70757362
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1,5,6-trimethyl-3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyridin-2-one
SMILESCc1ccccc1N1CCCN(C(=O)c2cc(C)c(C)n(C)c2=O)CC1
InChIInChI=1S/C21H27N3O2/c1-15-8-5-6-9-19(15)23-10-7-11-24(13-12-23)21(26)18-14-16(2)17(3)22(4)20(18)25/h5-6,8-9,14H,7,10-13H2,1-4H3
InChIKeyKWZQNCHTRBYVFD-UHFFFAOYSA-N
XLogP2.66
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-bromophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 17249489
5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
CID 84556281
[4-(2-methylphenyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 70731187
2-[2-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 9153194
(3,5-difluorophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 9151566
(2-chlorofuran-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 106685645
1-(2-methylphenyl)azetidine;hydrochloride
CID 176582976
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 673636
[4-(2-bromophenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 113079338
(1R,5S)-3-(1,5,6-trimethyl-2-oxopyridine-3-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 119067281
1-benzothiophen-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 25236632
5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
CID 84556273

Frequently Asked Questions

What is the IUPAC name of 1,5,6-trimethyl-3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyridin-2-one?
The IUPAC name of 1,5,6-trimethyl-3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyridin-2-one (CID 70757362) is 1,5,6-trimethyl-3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyridin-2-one.
What is the SMILES notation for 1,5,6-trimethyl-3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyridin-2-one?
The canonical SMILES for 1,5,6-trimethyl-3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyridin-2-one is Cc1ccccc1N1CCCN(C(=O)c2cc(C)c(C)n(C)c2=O)CC1.
What is the InChIKey of 1,5,6-trimethyl-3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyridin-2-one?
The InChIKey is KWZQNCHTRBYVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-15-8-5-6-9-19(15)23-10-7-11-24(13-12-23)21(26)18-14-16(2)17(3)22(4)20(18)25/h5-6,8-9,14H,7,10-13H2,1-4H3.
What are the key properties of 1,5,6-trimethyl-3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyridin-2-one?
1,5,6-trimethyl-3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyridin-2-one has a molecular weight of 353.47 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6-trimethyl-3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyridin-2-one is sourced from PubChem (CID 70757362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).