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'}

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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).