diethyl (4R,6S,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate

C23H26FNO5 — CID 7426586

IUPACdiethyl (4R,6S,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C2C[C@@H](C)[C@H](C(=O)OCC)C(=O)C2[C@@H]1c1cccc(F)c1
InChIInChI=1S/C23H26FNO5/c1-5-29-22(27)17-12(3)10-16-20(21(17)26)19(14-8-7-9-15(24)11-14)18(13(4)25-16)23(28)30-6-2/h7-9,11-12,17,19-20H,5-6,10H2,1-4H3/t12-,17+,19-,20?/m1/s1
InChIKeyFCERRQWPQWZEEE-PSYOCLCLSA-N
MW415.46 g/mol
LogP3.61
Rot. Bonds5

About diethyl (4R,6S,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate

diethyl (4R,6S,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate (PubChem CID 7426586) has the molecular formula C23H26FNO5 and a molecular weight of 415.46 g/mol. Its IUPAC name is diethyl (4R,6S,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (4R,6S,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
PubChem CID7426586
Molecular FormulaC23H26FNO5
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Namediethyl (4R,6S,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C2C[C@@H](C)[C@H](C(=O)OCC)C(=O)C2[C@@H]1c1cccc(F)c1
InChIInChI=1S/C23H26FNO5/c1-5-29-22(27)17-12(3)10-16-20(21(17)26)19(14-8-7-9-15(24)11-14)18(13(4)25-16)23(28)30-6-2/h7-9,11-12,17,19-20H,5-6,10H2,1-4H3/t12-,17+,19-,20?/m1/s1
InChIKeyFCERRQWPQWZEEE-PSYOCLCLSA-N
XLogP3.61
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl (4R,6S,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-O-methyl 3-O-propyl (4S,4aR,6R,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 11900070
3-O-ethyl 6-O-methyl (4S,4aR,6R,7R)-4-(3-chlorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 11898158
3-O-ethyl 6-O-methyl (4S,4aR,6S,7R)-4-(4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 11898126
3-O-ethyl 6-O-methyl (4R,4aS,6R,7R)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 7331932
diethyl 7-(3-methoxyphenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 78470821
6-O-methyl 3-O-propyl (4R,4aR,6S,7R)-4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 11900079
diethyl (4R,6R,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51524053
diethyl (4S,6S,7R)-7-(3-methoxyphenyl)-2-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 7308153
diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 78470822
6-O-methyl 3-O-propyl (4S,4aS,6R,7R)-4-(2-methoxyphenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 11900089
diethyl 4-(2,4-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937169
diethyl 4-(3-bromophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 78478429

Frequently Asked Questions

What is the IUPAC name of diethyl (4R,6S,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate?
The IUPAC name of diethyl (4R,6S,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate (CID 7426586) is diethyl (4R,6S,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for diethyl (4R,6S,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate?
The canonical SMILES for diethyl (4R,6S,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate is CCOC(=O)C1=C(C)N=C2C[C@@H](C)[C@H](C(=O)OCC)C(=O)C2[C@@H]1c1cccc(F)c1.
What is the InChIKey of diethyl (4R,6S,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate?
The InChIKey is FCERRQWPQWZEEE-PSYOCLCLSA-N. The full InChI is InChI=1S/C23H26FNO5/c1-5-29-22(27)17-12(3)10-16-20(21(17)26)19(14-8-7-9-15(24)11-14)18(13(4)25-16)23(28)30-6-2/h7-9,11-12,17,19-20H,5-6,10H2,1-4H3/t12-,17+,19-,20?/m1/s1.
What are the key properties of diethyl (4R,6S,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate?
diethyl (4R,6S,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate has a molecular weight of 415.46 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4R,6S,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 7426586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).