3-(aminomethyl)-1-methyl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one

C11H16N2O2 — CID 105461771

IUPAC3-(aminomethyl)-1-methyl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one
SMILESCn1c2c(cc(CN)c1=O)CCOCC2
InChIInChI=1S/C11H16N2O2/c1-13-10-3-5-15-4-2-8(10)6-9(7-12)11(13)14/h6H,2-5,7,12H2,1H3
InChIKeyCYPYQGYDLUUQSL-UHFFFAOYSA-N
MW208.26 g/mol
LogP-0.04
Rot. Bonds1

About 3-(aminomethyl)-1-methyl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one

3-(aminomethyl)-1-methyl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one (PubChem CID 105461771) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-(aminomethyl)-1-methyl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-methyl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one
PubChem CID105461771
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name3-(aminomethyl)-1-methyl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one
SMILESCn1c2c(cc(CN)c1=O)CCOCC2
InChIInChI=1S/C11H16N2O2/c1-13-10-3-5-15-4-2-8(10)6-9(7-12)11(13)14/h6H,2-5,7,12H2,1H3
InChIKeyCYPYQGYDLUUQSL-UHFFFAOYSA-N
XLogP-0.04
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(aminomethyl)-1-methyl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-3-(sulfanylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
CID 82523341
1-methyl-2-oxo-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carboxylic acid
CID 105462628
3-(aminomethyl)-1-ethyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-one
CID 82189202
1-methyl-3-(propylaminomethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
CID 82523355
3-(aminomethyl)-6-methyl-1-propyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
CID 82189156
3-(aminomethyl)-1-cyclopentyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
CID 82189071
3-(aminomethyl)-6-methyl-1-(oxolan-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
CID 82521728
3-(ethylaminomethyl)-1,6-dimethyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
CID 82522108
6-ethyl-1-methyl-3-(sulfanylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
CID 82521667
6-ethyl-3-(ethylaminomethyl)-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
CID 82521683
3,4-dihydro-1H-isochromen-8-ylmethanamine
CID 82596475
3-(aminomethyl)-1-cyclopentyl-6-propyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
CID 82189237

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-methyl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one?
The IUPAC name of 3-(aminomethyl)-1-methyl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one (CID 105461771) is 3-(aminomethyl)-1-methyl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-(aminomethyl)-1-methyl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one?
The canonical SMILES for 3-(aminomethyl)-1-methyl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one is Cn1c2c(cc(CN)c1=O)CCOCC2.
What is the InChIKey of 3-(aminomethyl)-1-methyl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one?
The InChIKey is CYPYQGYDLUUQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-13-10-3-5-15-4-2-8(10)6-9(7-12)11(13)14/h6H,2-5,7,12H2,1H3.
What are the key properties of 3-(aminomethyl)-1-methyl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one?
3-(aminomethyl)-1-methyl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one has a molecular weight of 208.26 g/mol, XLogP of -0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-methyl-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one is sourced from PubChem (CID 105461771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).