(3-fluorophenyl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C25H24FNO4 — CID 177360860

IUPAC(3-fluorophenyl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCc1cccc(F)c1)C2
InChIInChI=1S/C25H24FNO4/c1-15-20(25(29)31-14-16-6-5-7-18(26)10-16)13-21-22(27-15)11-17(12-23(21)28)19-8-3-4-9-24(19)30-2/h3-10,17,27H,11-14H2,1-2H3/t17-/m1/s1
InChIKeyQBWFUFGKURSLOI-QGZVFWFLSA-N
MW421.47 g/mol
LogP4.55
Rot. Bonds5

About (3-fluorophenyl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

(3-fluorophenyl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 177360860) has the molecular formula C25H24FNO4 and a molecular weight of 421.47 g/mol. Its IUPAC name is (3-fluorophenyl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID177360860
Molecular FormulaC25H24FNO4
Molecular Weight421.47 g/mol
Exact Mass421.17
IUPAC Name(3-fluorophenyl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCc1cccc(F)c1)C2
InChIInChI=1S/C25H24FNO4/c1-15-20(25(29)31-14-16-6-5-7-18(26)10-16)13-21-22(27-15)11-17(12-23(21)28)19-8-3-4-9-24(19)30-2/h3-10,17,27H,11-14H2,1-2H3/t17-/m1/s1
InChIKeyQBWFUFGKURSLOI-QGZVFWFLSA-N
XLogP4.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of (3-fluorophenyl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 177360860) is (3-fluorophenyl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for (3-fluorophenyl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for (3-fluorophenyl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCc1cccc(F)c1)C2.
What is the InChIKey of (3-fluorophenyl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is QBWFUFGKURSLOI-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H24FNO4/c1-15-20(25(29)31-14-16-6-5-7-18(26)10-16)13-21-22(27-15)11-17(12-23(21)28)19-8-3-4-9-24(19)30-2/h3-10,17,27H,11-14H2,1-2H3/t17-/m1/s1.
What are the key properties of (3-fluorophenyl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
(3-fluorophenyl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 421.47 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 177360860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).