1-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-3,4-dihydroquinolin-2-one

C17H23N3O4S — CID 110809890

IUPAC1-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(C(=O)N3CCCN(S(C)(=O)=O)CC3)ccc21
InChIInChI=1S/C17H23N3O4S/c1-18-15-6-4-14(12-13(15)5-7-16(18)21)17(22)19-8-3-9-20(11-10-19)25(2,23)24/h4,6,12H,3,5,7-11H2,1-2H3
InChIKeyWYIXLELXFNVLTL-UHFFFAOYSA-N
MW365.46 g/mol
LogP0.70
Rot. Bonds2

About 1-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-3,4-dihydroquinolin-2-one

1-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-3,4-dihydroquinolin-2-one (PubChem CID 110809890) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is 1-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-3,4-dihydroquinolin-2-one
PubChem CID110809890
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name1-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(C(=O)N3CCCN(S(C)(=O)=O)CC3)ccc21
InChIInChI=1S/C17H23N3O4S/c1-18-15-6-4-14(12-13(15)5-7-16(18)21)17(22)19-8-3-9-20(11-10-19)25(2,23)24/h4,6,12H,3,5,7-11H2,1-2H3
InChIKeyWYIXLELXFNVLTL-UHFFFAOYSA-N
XLogP0.70
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-5-(4-methylsulfonylpiperazine-1-carbonyl)-3H-indol-2-one
CID 110804490
1-methyl-6-(piperidine-1-carbonyl)-3,4-dihydroquinolin-2-one
CID 52986183
6-[4-(2,2-dimethylpropanoyl)-1,4-diazepane-1-carbonyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 110807340
4-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-1,4-benzoxazin-3-one
CID 110809924
6-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 110803968
4-(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 110812476
3,4-dihydro-2H-thiochromen-6-yl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809956
6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 110801759
(4-methylsulfonylpiperazin-1-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 51305545
2,3-dihydro-1H-inden-5-yl-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51305538
N-tert-butyl-4-(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)piperazine-1-carboxamide
CID 110812477
(4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 119702202

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-3,4-dihydroquinolin-2-one (CID 110809890) is 1-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-3,4-dihydroquinolin-2-one is CN1C(=O)CCc2cc(C(=O)N3CCCN(S(C)(=O)=O)CC3)ccc21.
What is the InChIKey of 1-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-3,4-dihydroquinolin-2-one?
The InChIKey is WYIXLELXFNVLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-18-15-6-4-14(12-13(15)5-7-16(18)21)17(22)19-8-3-9-20(11-10-19)25(2,23)24/h4,6,12H,3,5,7-11H2,1-2H3.
What are the key properties of 1-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-3,4-dihydroquinolin-2-one?
1-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-3,4-dihydroquinolin-2-one has a molecular weight of 365.46 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 110809890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).