3-(methylamino)-4-methylidene-1-(pyridin-2-ylmethyl)azepan-2-one

C14H19N3O — CID 89340854

IUPAC3-(methylamino)-4-methylidene-1-(pyridin-2-ylmethyl)azepan-2-one
SMILESC=C1CCCN(Cc2ccccn2)C(=O)C1NC
InChIInChI=1S/C14H19N3O/c1-11-6-5-9-17(14(18)13(11)15-2)10-12-7-3-4-8-16-12/h3-4,7-8,13,15H,1,5-6,9-10H2,2H3
InChIKeyRPGICXDGISUQNX-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.35
Rot. Bonds3

About 3-(methylamino)-4-methylidene-1-(pyridin-2-ylmethyl)azepan-2-one

3-(methylamino)-4-methylidene-1-(pyridin-2-ylmethyl)azepan-2-one (PubChem CID 89340854) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 3-(methylamino)-4-methylidene-1-(pyridin-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name3-(methylamino)-4-methylidene-1-(pyridin-2-ylmethyl)azepan-2-one
PubChem CID89340854
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name3-(methylamino)-4-methylidene-1-(pyridin-2-ylmethyl)azepan-2-one
SMILESC=C1CCCN(Cc2ccccn2)C(=O)C1NC
InChIInChI=1S/C14H19N3O/c1-11-6-5-9-17(14(18)13(11)15-2)10-12-7-3-4-8-16-12/h3-4,7-8,13,15H,1,5-6,9-10H2,2H3
InChIKeyRPGICXDGISUQNX-UHFFFAOYSA-N
XLogP1.35
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(methylamino)-4-methylidene-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
CID 89340998
5-methyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one
CID 20590041
3-methyl-1-(pyridin-2-ylmethyl)-1,4-diazocan-2-one
CID 117016241
3-methyl-1-(pyridin-2-ylmethyl)piperazin-2-one
CID 63606119
(3S)-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(pyridin-2-ylmethyl)piperazine-2,5-dione
CID 165424938
3-(methylamino)-4-methylidene-1-thiophen-2-ylazepan-2-one
CID 89340828
(1R,5S)-2-cyclopentyl-7-(pyridin-2-ylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one
CID 146118022
5-[[2-oxo-1-(pyridin-2-ylmethyl)piperidin-3-yl]amino]pyrazine-2-carboxylic acid
CID 122050955
1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 60838604
3-methyl-1-[[2-oxo-1-(pyridin-2-ylmethyl)piperidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122009703
N-methyl-1-[1-(pyridin-2-ylmethyl)aziridin-2-yl]methanamine
CID 117010161
5,5-dimethyl-4-(methylaminomethyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 117023330

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-4-methylidene-1-(pyridin-2-ylmethyl)azepan-2-one?
The IUPAC name of 3-(methylamino)-4-methylidene-1-(pyridin-2-ylmethyl)azepan-2-one (CID 89340854) is 3-(methylamino)-4-methylidene-1-(pyridin-2-ylmethyl)azepan-2-one.
What is the SMILES notation for 3-(methylamino)-4-methylidene-1-(pyridin-2-ylmethyl)azepan-2-one?
The canonical SMILES for 3-(methylamino)-4-methylidene-1-(pyridin-2-ylmethyl)azepan-2-one is C=C1CCCN(Cc2ccccn2)C(=O)C1NC.
What is the InChIKey of 3-(methylamino)-4-methylidene-1-(pyridin-2-ylmethyl)azepan-2-one?
The InChIKey is RPGICXDGISUQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-11-6-5-9-17(14(18)13(11)15-2)10-12-7-3-4-8-16-12/h3-4,7-8,13,15H,1,5-6,9-10H2,2H3.
What are the key properties of 3-(methylamino)-4-methylidene-1-(pyridin-2-ylmethyl)azepan-2-one?
3-(methylamino)-4-methylidene-1-(pyridin-2-ylmethyl)azepan-2-one has a molecular weight of 245.33 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-methylidene-1-(pyridin-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 89340854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).