dimethyl 3-benzoyl-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate

C29H23NO6 — CID 102074636

IUPACdimethyl 3-benzoyl-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)c2ccccc2)(c2ccccc2)OC2C=Cc3ccccc3N12
InChIInChI=1S/C29H23NO6/c1-34-27(32)24-25(28(33)35-2)30-22-16-10-9-11-19(22)17-18-23(30)36-29(24,21-14-7-4-8-15-21)26(31)20-12-5-3-6-13-20/h3-18,23H,1-2H3
InChIKeyWLZNJSCAPBNHGS-UHFFFAOYSA-N
MW481.50 g/mol
LogP4.25
Rot. Bonds5

About dimethyl 3-benzoyl-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate

dimethyl 3-benzoyl-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate (PubChem CID 102074636) has the molecular formula C29H23NO6 and a molecular weight of 481.50 g/mol. Its IUPAC name is dimethyl 3-benzoyl-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-benzoyl-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate
PubChem CID102074636
Molecular FormulaC29H23NO6
Molecular Weight481.50 g/mol
Exact Mass481.15
IUPAC Namedimethyl 3-benzoyl-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)c2ccccc2)(c2ccccc2)OC2C=Cc3ccccc3N12
InChIInChI=1S/C29H23NO6/c1-34-27(32)24-25(28(33)35-2)30-22-16-10-9-11-19(22)17-18-23(30)36-29(24,21-14-7-4-8-15-21)26(31)20-12-5-3-6-13-20/h3-18,23H,1-2H3
InChIKeyWLZNJSCAPBNHGS-UHFFFAOYSA-N
XLogP4.25
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-benzoyl-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-benzoyl-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate (CID 102074636) is dimethyl 3-benzoyl-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-benzoyl-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-benzoyl-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(C(=O)c2ccccc2)(c2ccccc2)OC2C=Cc3ccccc3N12.
What is the InChIKey of dimethyl 3-benzoyl-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate?
The InChIKey is WLZNJSCAPBNHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO6/c1-34-27(32)24-25(28(33)35-2)30-22-16-10-9-11-19(22)17-18-23(30)36-29(24,21-14-7-4-8-15-21)26(31)20-12-5-3-6-13-20/h3-18,23H,1-2H3.
What are the key properties of dimethyl 3-benzoyl-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate?
dimethyl 3-benzoyl-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate has a molecular weight of 481.50 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-benzoyl-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate is sourced from PubChem (CID 102074636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).