dimethyl 1-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]azepine-2,3-dicarboxylate

C22H17N3O5 — CID 168647484

IUPACdimethyl 1-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-c3nc4ncccc4o3)c2)C=CC=C1
InChIInChI=1S/C22H17N3O5/c1-28-21(26)16-9-3-4-12-25(18(16)22(27)29-2)15-8-5-7-14(13-15)20-24-19-17(30-20)10-6-11-23-19/h3-13H,1-2H3
InChIKeyRBSFQNBNAZYGTI-UHFFFAOYSA-N
MW403.39 g/mol
LogP3.38
Rot. Bonds4

About dimethyl 1-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168647484) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is dimethyl 1-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168647484
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Namedimethyl 1-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(-c3nc4ncccc4o3)c2)C=CC=C1
InChIInChI=1S/C22H17N3O5/c1-28-21(26)16-9-3-4-12-25(18(16)22(27)29-2)15-8-5-7-14(13-15)20-24-19-17(30-20)10-6-11-23-19/h3-13H,1-2H3
InChIKeyRBSFQNBNAZYGTI-UHFFFAOYSA-N
XLogP3.38
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 1-[3-(1,3-benzoxazol-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168648395
dimethyl 1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]azepine-2,3-dicarboxylate
CID 168647839
dimethyl 1-[3-(methoxymethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648284
dimethyl 1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647030
dimethyl 1-[3-(2-methylimidazol-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647937
dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647338
dimethyl 1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647957
dimethyl 1-[3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]azepine-2,3-dicarboxylate
CID 168649641
dimethyl 1-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]azepine-2,3-dicarboxylate
CID 168648105
dimethyl 1-[3-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978
dimethyl 1-[3-(2-chloroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646563
dimethyl 1-[3-[(4-chlorophenoxy)methyl]phenyl]azepine-2,3-dicarboxylate
CID 168648163

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]azepine-2,3-dicarboxylate (CID 168647484) is dimethyl 1-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(-c3nc4ncccc4o3)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is RBSFQNBNAZYGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5/c1-28-21(26)16-9-3-4-12-25(18(16)22(27)29-2)15-8-5-7-14(13-15)20-24-19-17(30-20)10-6-11-23-19/h3-13H,1-2H3.
What are the key properties of dimethyl 1-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 403.39 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).