9-methyl-2-[2-(oxetan-3-yl)ethynyl]-6,7-dihydro-5H-pyrido[2,3-b]azepin-8-one

C15H16N2O2 — CID 166780458

IUPAC9-methyl-2-[2-(oxetan-3-yl)ethynyl]-6,7-dihydro-5H-pyrido[2,3-b]azepin-8-one
SMILESCN1C(=O)CCCc2ccc(C#CC3COC3)nc21
InChIInChI=1S/C15H16N2O2/c1-17-14(18)4-2-3-12-6-8-13(16-15(12)17)7-5-11-9-19-10-11/h6,8,11H,2-4,9-10H2,1H3
InChIKeyZTNJNCDNILXMAF-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.38
Rot. Bonds

About 9-methyl-2-[2-(oxetan-3-yl)ethynyl]-6,7-dihydro-5H-pyrido[2,3-b]azepin-8-one

9-methyl-2-[2-(oxetan-3-yl)ethynyl]-6,7-dihydro-5H-pyrido[2,3-b]azepin-8-one (PubChem CID 166780458) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 9-methyl-2-[2-(oxetan-3-yl)ethynyl]-6,7-dihydro-5H-pyrido[2,3-b]azepin-8-one.

Molecular Properties

Compound Name9-methyl-2-[2-(oxetan-3-yl)ethynyl]-6,7-dihydro-5H-pyrido[2,3-b]azepin-8-one
PubChem CID166780458
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name9-methyl-2-[2-(oxetan-3-yl)ethynyl]-6,7-dihydro-5H-pyrido[2,3-b]azepin-8-one
SMILESCN1C(=O)CCCc2ccc(C#CC3COC3)nc21
InChIInChI=1S/C15H16N2O2/c1-17-14(18)4-2-3-12-6-8-13(16-15(12)17)7-5-11-9-19-10-11/h6,8,11H,2-4,9-10H2,1H3
InChIKeyZTNJNCDNILXMAF-UHFFFAOYSA-N
XLogP1.38
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-methyl-2-[2-(oxetan-3-yl)ethynyl]-6,7-dihydro-5H-pyrido[2,3-b]azepin-8-one with MolForge

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Related Compounds

1,7-dimethyl-3,4-dihydro-1,8-naphthyridin-2-one;ethane
CID 162737758
7-[2-(3-fluorooxetan-3-yl)ethynyl]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one
CID 166780361
7-(3-amino-4,4,4-trifluoro-3-methylbut-1-ynyl)-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one
CID 166780446
5-methyl-8,9-dihydro-7H-pyrazino[2,3-b]azepin-6-one
CID 130314135
1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepine-8-carbaldehyde
CID 84671403
1-methyl-8-pentan-3-yl-4,5-dihydro-3H-1-benzazepin-2-one
CID 126576001
trimethyl-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethynyl]silane
CID 147901630
8-methyl-8-azatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaen-9-one
CID 46930002
7-hydroxy-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 83853018
5-benzyl-N-[(7S)-2-(3-hydroxy-3-methylbut-1-ynyl)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1H-1,2,4-triazole-3-carboxamide
CID 158768647
1-trimethylsilyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 134893395
5-(2,3-dihydro-1H-inden-5-yl)-1-methylpyrazole
CID 116869108

Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-[2-(oxetan-3-yl)ethynyl]-6,7-dihydro-5H-pyrido[2,3-b]azepin-8-one?
The IUPAC name of 9-methyl-2-[2-(oxetan-3-yl)ethynyl]-6,7-dihydro-5H-pyrido[2,3-b]azepin-8-one (CID 166780458) is 9-methyl-2-[2-(oxetan-3-yl)ethynyl]-6,7-dihydro-5H-pyrido[2,3-b]azepin-8-one.
What is the SMILES notation for 9-methyl-2-[2-(oxetan-3-yl)ethynyl]-6,7-dihydro-5H-pyrido[2,3-b]azepin-8-one?
The canonical SMILES for 9-methyl-2-[2-(oxetan-3-yl)ethynyl]-6,7-dihydro-5H-pyrido[2,3-b]azepin-8-one is CN1C(=O)CCCc2ccc(C#CC3COC3)nc21.
What is the InChIKey of 9-methyl-2-[2-(oxetan-3-yl)ethynyl]-6,7-dihydro-5H-pyrido[2,3-b]azepin-8-one?
The InChIKey is ZTNJNCDNILXMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-17-14(18)4-2-3-12-6-8-13(16-15(12)17)7-5-11-9-19-10-11/h6,8,11H,2-4,9-10H2,1H3.
What are the key properties of 9-methyl-2-[2-(oxetan-3-yl)ethynyl]-6,7-dihydro-5H-pyrido[2,3-b]azepin-8-one?
9-methyl-2-[2-(oxetan-3-yl)ethynyl]-6,7-dihydro-5H-pyrido[2,3-b]azepin-8-one has a molecular weight of 256.30 g/mol, XLogP of 1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-[2-(oxetan-3-yl)ethynyl]-6,7-dihydro-5H-pyrido[2,3-b]azepin-8-one is sourced from PubChem (CID 166780458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).