6-O-methyl 3-O-propan-2-yl 4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C23H26FNO5 — CID 2959461

IUPAC6-O-methyl 3-O-propan-2-yl 4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCOC(=O)C1C(=O)C2=C(CC1C)NC(C)=C(C(=O)OC(C)C)C2c1ccccc1F
InChIInChI=1S/C23H26FNO5/c1-11(2)30-23(28)18-13(4)25-16-10-12(3)17(22(27)29-5)21(26)20(16)19(18)14-8-6-7-9-15(14)24/h6-9,11-12,17,19,25H,10H2,1-5H3
InChIKeyNJFQXSBWEXDVBI-UHFFFAOYSA-N
MW415.46 g/mol
LogP3.39
Rot. Bonds4

About 6-O-methyl 3-O-propan-2-yl 4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

6-O-methyl 3-O-propan-2-yl 4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 2959461) has the molecular formula C23H26FNO5 and a molecular weight of 415.46 g/mol. Its IUPAC name is 6-O-methyl 3-O-propan-2-yl 4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-methyl 3-O-propan-2-yl 4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID2959461
Molecular FormulaC23H26FNO5
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name6-O-methyl 3-O-propan-2-yl 4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCOC(=O)C1C(=O)C2=C(CC1C)NC(C)=C(C(=O)OC(C)C)C2c1ccccc1F
InChIInChI=1S/C23H26FNO5/c1-11(2)30-23(28)18-13(4)25-16-10-12(3)17(22(27)29-5)21(26)20(16)19(18)14-8-6-7-9-15(14)24/h6-9,11-12,17,19,25H,10H2,1-5H3
InChIKeyNJFQXSBWEXDVBI-UHFFFAOYSA-N
XLogP3.39
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-O-methyl 3-O-propan-2-yl 4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 6-O-methyl 3-O-propan-2-yl 4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 2959461) is 6-O-methyl 3-O-propan-2-yl 4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 6-O-methyl 3-O-propan-2-yl 4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 6-O-methyl 3-O-propan-2-yl 4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is COC(=O)C1C(=O)C2=C(CC1C)NC(C)=C(C(=O)OC(C)C)C2c1ccccc1F.
What is the InChIKey of 6-O-methyl 3-O-propan-2-yl 4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is NJFQXSBWEXDVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO5/c1-11(2)30-23(28)18-13(4)25-16-10-12(3)17(22(27)29-5)21(26)20(16)19(18)14-8-6-7-9-15(14)24/h6-9,11-12,17,19,25H,10H2,1-5H3.
What are the key properties of 6-O-methyl 3-O-propan-2-yl 4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
6-O-methyl 3-O-propan-2-yl 4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 415.46 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-methyl 3-O-propan-2-yl 4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 2959461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).