1-(2-methylpiperidine-4-carbonyl)-1,4-diazepan-5-one

C12H21N3O2 — CID 106740000

IUPAC1-(2-methylpiperidine-4-carbonyl)-1,4-diazepan-5-one
SMILESCC1CC(C(=O)N2CCNC(=O)CC2)CCN1
InChIInChI=1S/C12H21N3O2/c1-9-8-10(2-4-13-9)12(17)15-6-3-11(16)14-5-7-15/h9-10,13H,2-8H2,1H3,(H,14,16)
InChIKeyCNAXAJWGZKGRKE-UHFFFAOYSA-N
MW239.32 g/mol
LogP-0.28
Rot. Bonds1

About 1-(2-methylpiperidine-4-carbonyl)-1,4-diazepan-5-one

1-(2-methylpiperidine-4-carbonyl)-1,4-diazepan-5-one (PubChem CID 106740000) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 1-(2-methylpiperidine-4-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-methylpiperidine-4-carbonyl)-1,4-diazepan-5-one
PubChem CID106740000
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name1-(2-methylpiperidine-4-carbonyl)-1,4-diazepan-5-one
SMILESCC1CC(C(=O)N2CCNC(=O)CC2)CCN1
InChIInChI=1S/C12H21N3O2/c1-9-8-10(2-4-13-9)12(17)15-6-3-11(16)14-5-7-15/h9-10,13H,2-8H2,1H3,(H,14,16)
InChIKeyCNAXAJWGZKGRKE-UHFFFAOYSA-N
XLogP-0.28
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-aminocyclopentanecarbonyl)-1,4-diazepan-5-one
CID 66008813
azepan-1-yl-(2-methylpiperidin-4-yl)methanone
CID 106738508
[(2S,4S)-2-methylpiperidin-4-yl]-thiomorpholin-4-ylmethanone
CID 120620099
1-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-5-one
CID 62045564
[(2S,4S)-2-methylpiperidin-4-yl]-(3-methylpyrrolidin-1-yl)methanone
CID 120625537
1-(2-amino-5-methylcyclohexanecarbonyl)-1,4-diazepan-5-one
CID 65456250
1-(3-methyloxolane-2-carbonyl)-1,4-diazepan-5-one
CID 81448608
1-[[1-[(2S,4S)-2-methylpiperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-2-one
CID 120634417
(2-methylpiperidin-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 106740744
[(3S)-3-hydroxypyrrolidin-1-yl]-(2-methylpiperidin-4-yl)methanone
CID 106832199
(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120629643
1-[(2S,4S)-2-methylpiperidine-4-carbonyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride
CID 120623924

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpiperidine-4-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(2-methylpiperidine-4-carbonyl)-1,4-diazepan-5-one (CID 106740000) is 1-(2-methylpiperidine-4-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-methylpiperidine-4-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-methylpiperidine-4-carbonyl)-1,4-diazepan-5-one is CC1CC(C(=O)N2CCNC(=O)CC2)CCN1.
What is the InChIKey of 1-(2-methylpiperidine-4-carbonyl)-1,4-diazepan-5-one?
The InChIKey is CNAXAJWGZKGRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-9-8-10(2-4-13-9)12(17)15-6-3-11(16)14-5-7-15/h9-10,13H,2-8H2,1H3,(H,14,16).
What are the key properties of 1-(2-methylpiperidine-4-carbonyl)-1,4-diazepan-5-one?
1-(2-methylpiperidine-4-carbonyl)-1,4-diazepan-5-one has a molecular weight of 239.32 g/mol, XLogP of -0.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpiperidine-4-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 106740000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).