dimethyl 3-(4-fluorobenzoyl)-3-(4-fluorophenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate

C29H21F2NO6 — CID 16720164

IUPACdimethyl 3-(4-fluorobenzoyl)-3-(4-fluorophenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)c2ccc(F)cc2)(c2ccc(F)cc2)OC2C=Cc3ccccc3N12
InChIInChI=1S/C29H21F2NO6/c1-36-27(34)24-25(28(35)37-2)32-22-6-4-3-5-17(22)9-16-23(32)38-29(24,19-10-14-21(31)15-11-19)26(33)18-7-12-20(30)13-8-18/h3-16,23H,1-2H3
InChIKeySACCGJQIEXRUGU-UHFFFAOYSA-N
MW517.48 g/mol
LogP4.53
Rot. Bonds5

About dimethyl 3-(4-fluorobenzoyl)-3-(4-fluorophenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate

dimethyl 3-(4-fluorobenzoyl)-3-(4-fluorophenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate (PubChem CID 16720164) has the molecular formula C29H21F2NO6 and a molecular weight of 517.48 g/mol. Its IUPAC name is dimethyl 3-(4-fluorobenzoyl)-3-(4-fluorophenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-fluorobenzoyl)-3-(4-fluorophenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate
PubChem CID16720164
Molecular FormulaC29H21F2NO6
Molecular Weight517.48 g/mol
Exact Mass517.13
IUPAC Namedimethyl 3-(4-fluorobenzoyl)-3-(4-fluorophenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)c2ccc(F)cc2)(c2ccc(F)cc2)OC2C=Cc3ccccc3N12
InChIInChI=1S/C29H21F2NO6/c1-36-27(34)24-25(28(35)37-2)32-22-6-4-3-5-17(22)9-16-23(32)38-29(24,19-10-14-21(31)15-11-19)26(33)18-7-12-20(30)13-8-18/h3-16,23H,1-2H3
InChIKeySACCGJQIEXRUGU-UHFFFAOYSA-N
XLogP4.53
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.48
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-fluorobenzoyl)-3-(4-fluorophenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-(4-fluorobenzoyl)-3-(4-fluorophenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate (CID 16720164) is dimethyl 3-(4-fluorobenzoyl)-3-(4-fluorophenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-fluorobenzoyl)-3-(4-fluorophenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-fluorobenzoyl)-3-(4-fluorophenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(C(=O)c2ccc(F)cc2)(c2ccc(F)cc2)OC2C=Cc3ccccc3N12.
What is the InChIKey of dimethyl 3-(4-fluorobenzoyl)-3-(4-fluorophenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate?
The InChIKey is SACCGJQIEXRUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F2NO6/c1-36-27(34)24-25(28(35)37-2)32-22-6-4-3-5-17(22)9-16-23(32)38-29(24,19-10-14-21(31)15-11-19)26(33)18-7-12-20(30)13-8-18/h3-16,23H,1-2H3.
What are the key properties of dimethyl 3-(4-fluorobenzoyl)-3-(4-fluorophenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate?
dimethyl 3-(4-fluorobenzoyl)-3-(4-fluorophenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate has a molecular weight of 517.48 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-fluorobenzoyl)-3-(4-fluorophenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate is sourced from PubChem (CID 16720164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).