1,3-dimethyl-4-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)quinolin-2-one

C18H21N3O3 — CID 167986126

IUPAC1,3-dimethyl-4-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)quinolin-2-one
SMILESCc1c(C(=O)N2CCC(=O)N(C)CC2)c2ccccc2n(C)c1=O
InChIInChI=1S/C18H21N3O3/c1-12-16(13-6-4-5-7-14(13)20(3)17(12)23)18(24)21-9-8-15(22)19(2)10-11-21/h4-7H,8-11H2,1-3H3
InChIKeyDJQBSMOGDHEJEI-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.15
Rot. Bonds1

About 1,3-dimethyl-4-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)quinolin-2-one

1,3-dimethyl-4-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)quinolin-2-one (PubChem CID 167986126) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1,3-dimethyl-4-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)quinolin-2-one.

Molecular Properties

Compound Name1,3-dimethyl-4-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)quinolin-2-one
PubChem CID167986126
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1,3-dimethyl-4-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)quinolin-2-one
SMILESCc1c(C(=O)N2CCC(=O)N(C)CC2)c2ccccc2n(C)c1=O
InChIInChI=1S/C18H21N3O3/c1-12-16(13-6-4-5-7-14(13)20(3)17(12)23)18(24)21-9-8-15(22)19(2)10-11-21/h4-7H,8-11H2,1-3H3
InChIKeyDJQBSMOGDHEJEI-UHFFFAOYSA-N
XLogP1.15
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-1-(5-methyl-1,3-diphenylpyrazole-4-carbonyl)-1,4-diazepan-5-one
CID 42331686
methyl 4-(1,2-dimethylindole-3-carbonyl)piperazine-1-carboxylate
CID 110803299
(1,2-dimethylindol-3-yl)-piperazin-1-ylmethanone
CID 82300062
cyclopentyl-[4-(1,2-dimethylindole-3-carbonyl)piperazin-1-yl]methanone
CID 110801629
[4-(1,2-dimethylindole-3-carbonyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110815350
1-[4-(1,2-dimethylindole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110803980
[4-(1,2-dimethylindole-3-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 110801875
4-(1,2-dimethylindole-3-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 110805060
(1,2-dimethylindol-3-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809906
ethane;4-hydroxy-1,3-dimethylquinolin-2-one
CID 91565927
2-amino-1-methyl-3-(piperidine-1-carbonyl)quinolin-4-one
CID 13143651
4-acetyl-3-hydroxy-1-methylquinolin-2-one
CID 134987022

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)quinolin-2-one?
The IUPAC name of 1,3-dimethyl-4-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)quinolin-2-one (CID 167986126) is 1,3-dimethyl-4-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)quinolin-2-one.
What is the SMILES notation for 1,3-dimethyl-4-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)quinolin-2-one?
The canonical SMILES for 1,3-dimethyl-4-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)quinolin-2-one is Cc1c(C(=O)N2CCC(=O)N(C)CC2)c2ccccc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-4-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)quinolin-2-one?
The InChIKey is DJQBSMOGDHEJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-16(13-6-4-5-7-14(13)20(3)17(12)23)18(24)21-9-8-15(22)19(2)10-11-21/h4-7H,8-11H2,1-3H3.
What are the key properties of 1,3-dimethyl-4-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)quinolin-2-one?
1,3-dimethyl-4-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)quinolin-2-one has a molecular weight of 327.38 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)quinolin-2-one is sourced from PubChem (CID 167986126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).