[2-(azepan-1-yl)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C22H23N3O4 — CID 46685674

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1noc2nc(-c3ccccc3)cc(C(=O)OCC(=O)N3CCCCCC3)c12
InChIInChI=1S/C22H23N3O4/c1-15-20-17(22(27)28-14-19(26)25-11-7-2-3-8-12-25)13-18(23-21(20)29-24-15)16-9-5-4-6-10-16/h4-6,9-10,13H,2-3,7-8,11-12,14H2,1H3
InChIKeyKBUIYRUFSCJKDX-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.76
Rot. Bonds4

About [2-(azepan-1-yl)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

[2-(azepan-1-yl)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 46685674) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID46685674
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1noc2nc(-c3ccccc3)cc(C(=O)OCC(=O)N3CCCCCC3)c12
InChIInChI=1S/C22H23N3O4/c1-15-20-17(22(27)28-14-19(26)25-11-7-2-3-8-12-25)13-18(23-21(20)29-24-15)16-9-5-4-6-10-16/h4-6,9-10,13H,2-3,7-8,11-12,14H2,1H3
InChIKeyKBUIYRUFSCJKDX-UHFFFAOYSA-N
XLogP3.76
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(azepan-1-yl)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate 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

(2-oxo-2-piperidin-1-ylethyl) 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681866
2-hydroxyethyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 71943087
propyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46542963
ethyl 4-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazine-1-carboxylate
CID 45493259
[2-(diethylamino)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681591
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 42446751
(2,2-dichlorocyclopropyl)methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 18158224
[2-(2,5-difluorophenyl)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55485322
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2479385
(3-ethyl-1,2,4-oxadiazol-5-yl)methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55539659
(4-benzylpiperazin-1-yl)-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 30697310
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681767

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 46685674) is [2-(azepan-1-yl)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is Cc1noc2nc(-c3ccccc3)cc(C(=O)OCC(=O)N3CCCCCC3)c12.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is KBUIYRUFSCJKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-15-20-17(22(27)28-14-19(26)25-11-7-2-3-8-12-25)13-18(23-21(20)29-24-15)16-9-5-4-6-10-16/h4-6,9-10,13H,2-3,7-8,11-12,14H2,1H3.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
[2-(azepan-1-yl)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 46685674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).