6-methyl-3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one

C20H23N3O3 — CID 87015397

IUPAC6-methyl-3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
SMILESCc1cccc(C(=O)N2CCCN(C(=O)c3ccc(C)[nH]c3=O)CC2)c1
InChIInChI=1S/C20H23N3O3/c1-14-5-3-6-16(13-14)19(25)22-9-4-10-23(12-11-22)20(26)17-8-7-15(2)21-18(17)24/h3,5-8,13H,4,9-12H2,1-2H3,(H,21,24)
InChIKeyZPRZRDYBXCLMMQ-UHFFFAOYSA-N
MW353.42 g/mol
LogP1.98
Rot. Bonds2

About 6-methyl-3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one

6-methyl-3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one (PubChem CID 87015397) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 6-methyl-3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name6-methyl-3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
PubChem CID87015397
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name6-methyl-3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
SMILESCc1cccc(C(=O)N2CCCN(C(=O)c3ccc(C)[nH]c3=O)CC2)c1
InChIInChI=1S/C20H23N3O3/c1-14-5-3-6-16(13-14)19(25)22-9-4-10-23(12-11-22)20(26)17-8-7-15(2)21-18(17)24/h3,5-8,13H,4,9-12H2,1-2H3,(H,21,24)
InChIKeyZPRZRDYBXCLMMQ-UHFFFAOYSA-N
XLogP1.98
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55867890
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 38462694
(3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808039
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543535
[4-(1,5-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 36637274
3-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]-6-(3-methylphenyl)-1H-pyridin-2-one
CID 55760671
(2S)-2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 119282271
3-(4-cyclopentylpiperazine-1-carbonyl)-6-methyl-1H-pyridin-2-one
CID 86768773
2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547620
[4-(3-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 84513805

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 6-methyl-3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one (CID 87015397) is 6-methyl-3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 6-methyl-3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 6-methyl-3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one is Cc1cccc(C(=O)N2CCCN(C(=O)c3ccc(C)[nH]c3=O)CC2)c1.
What is the InChIKey of 6-methyl-3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one?
The InChIKey is ZPRZRDYBXCLMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-14-5-3-6-16(13-14)19(25)22-9-4-10-23(12-11-22)20(26)17-8-7-15(2)21-18(17)24/h3,5-8,13H,4,9-12H2,1-2H3,(H,21,24).
What are the key properties of 6-methyl-3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one?
6-methyl-3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one has a molecular weight of 353.42 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 87015397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).