1,4-diazepan-1-yl-(2,6-dimethylquinolin-3-yl)methanone

C17H21N3O — CID 46996879

IUPAC1,4-diazepan-1-yl-(2,6-dimethylquinolin-3-yl)methanone
SMILESCc1ccc2nc(C)c(C(=O)N3CCCNCC3)cc2c1
InChIInChI=1S/C17H21N3O/c1-12-4-5-16-14(10-12)11-15(13(2)19-16)17(21)20-8-3-6-18-7-9-20/h4-5,10-11,18H,3,6-9H2,1-2H3
InChIKeyYAJTWMABXJQQJD-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.29
Rot. Bonds1

About 1,4-diazepan-1-yl-(2,6-dimethylquinolin-3-yl)methanone

1,4-diazepan-1-yl-(2,6-dimethylquinolin-3-yl)methanone (PubChem CID 46996879) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(2,6-dimethylquinolin-3-yl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(2,6-dimethylquinolin-3-yl)methanone
PubChem CID46996879
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name1,4-diazepan-1-yl-(2,6-dimethylquinolin-3-yl)methanone
SMILESCc1ccc2nc(C)c(C(=O)N3CCCNCC3)cc2c1
InChIInChI=1S/C17H21N3O/c1-12-4-5-16-14(10-12)11-15(13(2)19-16)17(21)20-8-3-6-18-7-9-20/h4-5,10-11,18H,3,6-9H2,1-2H3
InChIKeyYAJTWMABXJQQJD-UHFFFAOYSA-N
XLogP2.29
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone
CID 18071803
2-[4-(2,6-dimethylquinoline-3-carbonyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 51283891
(2,6-dimethylquinolin-3-yl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 124575490
1,4-diazepan-1-yl-(2-methoxy-5-methylphenyl)methanone
CID 62504199
(2,6-dimethylquinolin-3-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561139
methyl 1-(2,6-dimethylquinoline-3-carbonyl)piperidine-4-carboxylate
CID 51284162
[4-(2,6-dimethylquinoline-3-carbonyl)piperazin-1-yl]-(4-ethylphenyl)methanone
CID 32772160
(2,6-dimethylquinolin-3-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;dihydrochloride
CID 120833567
1,4-diazepan-1-yl-(2-methoxy-4-methylphenyl)methanone
CID 110833035
1,4-diazepan-1-yl-[5-methyl-2-(triazol-2-yl)phenyl]methanone;ethane
CID 144775289
N-[2-(1,4-diazepane-1-carbonyl)-4-methylphenyl]methanesulfonamide
CID 119414359
4-(2,6-dimethylquinoline-3-carbonyl)-3-methylpiperazin-2-one
CID 46994284

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(2,6-dimethylquinolin-3-yl)methanone?
The IUPAC name of 1,4-diazepan-1-yl-(2,6-dimethylquinolin-3-yl)methanone (CID 46996879) is 1,4-diazepan-1-yl-(2,6-dimethylquinolin-3-yl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-(2,6-dimethylquinolin-3-yl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl-(2,6-dimethylquinolin-3-yl)methanone is Cc1ccc2nc(C)c(C(=O)N3CCCNCC3)cc2c1.
What is the InChIKey of 1,4-diazepan-1-yl-(2,6-dimethylquinolin-3-yl)methanone?
The InChIKey is YAJTWMABXJQQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-12-4-5-16-14(10-12)11-15(13(2)19-16)17(21)20-8-3-6-18-7-9-20/h4-5,10-11,18H,3,6-9H2,1-2H3.
What are the key properties of 1,4-diazepan-1-yl-(2,6-dimethylquinolin-3-yl)methanone?
1,4-diazepan-1-yl-(2,6-dimethylquinolin-3-yl)methanone has a molecular weight of 283.38 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(2,6-dimethylquinolin-3-yl)methanone is sourced from PubChem (CID 46996879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).