dimethyl 3-[2-(4-benzoylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C26H27N3O7 — CID 168633710

IUPACdimethyl 3-[2-(4-benzoylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)N2CCN(C(=O)c3ccccc3)CC2)COC1
InChIInChI=1S/C26H27N3O7/c1-34-25(32)20-16-36-17-29(22(20)26(33)35-2)21-11-7-6-10-19(21)24(31)28-14-12-27(13-15-28)23(30)18-8-4-3-5-9-18/h3-11H,12-17H2,1-2H3
InChIKeyHNGQMUAZPJDJPN-UHFFFAOYSA-N
MW493.52 g/mol
LogP1.68
Rot. Bonds5

About dimethyl 3-[2-(4-benzoylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[2-(4-benzoylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633710) has the molecular formula C26H27N3O7 and a molecular weight of 493.52 g/mol. Its IUPAC name is dimethyl 3-[2-(4-benzoylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-(4-benzoylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168633710
Molecular FormulaC26H27N3O7
Molecular Weight493.52 g/mol
Exact Mass493.18
IUPAC Namedimethyl 3-[2-(4-benzoylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)N2CCN(C(=O)c3ccccc3)CC2)COC1
InChIInChI=1S/C26H27N3O7/c1-34-25(32)20-16-36-17-29(22(20)26(33)35-2)21-11-7-6-10-19(21)24(31)28-14-12-27(13-15-28)23(30)18-8-4-3-5-9-18/h3-11H,12-17H2,1-2H3
InChIKeyHNGQMUAZPJDJPN-UHFFFAOYSA-N
XLogP1.68
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-(4-benzoylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-(4-benzoylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633710) is dimethyl 3-[2-(4-benzoylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-(4-benzoylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-(4-benzoylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)N2CCN(C(=O)c3ccccc3)CC2)COC1.
What is the InChIKey of dimethyl 3-[2-(4-benzoylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is HNGQMUAZPJDJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O7/c1-34-25(32)20-16-36-17-29(22(20)26(33)35-2)21-11-7-6-10-19(21)24(31)28-14-12-27(13-15-28)23(30)18-8-4-3-5-9-18/h3-11H,12-17H2,1-2H3.
What are the key properties of dimethyl 3-[2-(4-benzoylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[2-(4-benzoylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 493.52 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-(4-benzoylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).