dimethyl 1-[2-morpholin-4-yl-5-(1,3-oxazol-5-yl)phenyl]azepine-2,3-dicarboxylate

C23H23N3O6 — CID 168648443

IUPACdimethyl 1-[2-morpholin-4-yl-5-(1,3-oxazol-5-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(-c3cnco3)ccc2N2CCOCC2)C=CC=C1
InChIInChI=1S/C23H23N3O6/c1-29-22(27)17-5-3-4-8-26(21(17)23(28)30-2)19-13-16(20-14-24-15-32-20)6-7-18(19)25-9-11-31-12-10-25/h3-8,13-15H,9-12H2,1-2H3
InChIKeyHEFOEWLLHVVGPR-UHFFFAOYSA-N
MW437.45 g/mol
LogP2.67
Rot. Bonds5

About dimethyl 1-[2-morpholin-4-yl-5-(1,3-oxazol-5-yl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[2-morpholin-4-yl-5-(1,3-oxazol-5-yl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168648443) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is dimethyl 1-[2-morpholin-4-yl-5-(1,3-oxazol-5-yl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-morpholin-4-yl-5-(1,3-oxazol-5-yl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168648443
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Namedimethyl 1-[2-morpholin-4-yl-5-(1,3-oxazol-5-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(-c3cnco3)ccc2N2CCOCC2)C=CC=C1
InChIInChI=1S/C23H23N3O6/c1-29-22(27)17-5-3-4-8-26(21(17)23(28)30-2)19-13-16(20-14-24-15-32-20)6-7-18(19)25-9-11-31-12-10-25/h3-8,13-15H,9-12H2,1-2H3
InChIKeyHEFOEWLLHVVGPR-UHFFFAOYSA-N
XLogP2.67
TPSA94.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-morpholin-4-yl-5-(1,3-oxazol-5-yl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-morpholin-4-yl-5-(1,3-oxazol-5-yl)phenyl]azepine-2,3-dicarboxylate (CID 168648443) is dimethyl 1-[2-morpholin-4-yl-5-(1,3-oxazol-5-yl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-morpholin-4-yl-5-(1,3-oxazol-5-yl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-morpholin-4-yl-5-(1,3-oxazol-5-yl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(-c3cnco3)ccc2N2CCOCC2)C=CC=C1.
What is the InChIKey of dimethyl 1-[2-morpholin-4-yl-5-(1,3-oxazol-5-yl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is HEFOEWLLHVVGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-29-22(27)17-5-3-4-8-26(21(17)23(28)30-2)19-13-16(20-14-24-15-32-20)6-7-18(19)25-9-11-31-12-10-25/h3-8,13-15H,9-12H2,1-2H3.
What are the key properties of dimethyl 1-[2-morpholin-4-yl-5-(1,3-oxazol-5-yl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-morpholin-4-yl-5-(1,3-oxazol-5-yl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 437.45 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-morpholin-4-yl-5-(1,3-oxazol-5-yl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).