methyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate

C26H26FNO5 — CID 4754763

IUPACmethyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=CC(c3ccc(OC)c(OC)c3)CC(=O)C2C1c1ccccc1F
InChIInChI=1S/C26H26FNO5/c1-14-23(26(30)33-4)24(17-7-5-6-8-18(17)27)25-19(28-14)11-16(12-20(25)29)15-9-10-21(31-2)22(13-15)32-3/h5-11,13,16,24-25,28H,12H2,1-4H3
InChIKeyZECYYYXXNWTVDD-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.23
Rot. Bonds5

About methyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate

methyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 4754763) has the molecular formula C26H26FNO5 and a molecular weight of 451.49 g/mol. Its IUPAC name is methyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID4754763
Molecular FormulaC26H26FNO5
Molecular Weight451.49 g/mol
Exact Mass451.18
IUPAC Namemethyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=CC(c3ccc(OC)c(OC)c3)CC(=O)C2C1c1ccccc1F
InChIInChI=1S/C26H26FNO5/c1-14-23(26(30)33-4)24(17-7-5-6-8-18(17)27)25-19(28-14)11-16(12-20(25)29)15-9-10-21(31-2)22(13-15)32-3/h5-11,13,16,24-25,28H,12H2,1-4H3
InChIKeyZECYYYXXNWTVDD-UHFFFAOYSA-N
XLogP4.23
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

methyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4754726
methyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3294477
cyclopentyl 4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4998851
propan-2-yl 4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4519982
methyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1124976
9-(4-ethoxy-3-methoxyphenyl)-6-(2-fluorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4057223
propan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4754778
propan-2-yl 4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4998847
methyl 7-(2-chlorophenyl)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3652177
2-phenylethyl 7-(4-chlorophenyl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4572831
methyl 4-(1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4099191
propan-2-yl 7-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4754099

Frequently Asked Questions

What is the IUPAC name of methyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (CID 4754763) is methyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=CC(c3ccc(OC)c(OC)c3)CC(=O)C2C1c1ccccc1F.
What is the InChIKey of methyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is ZECYYYXXNWTVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO5/c1-14-23(26(30)33-4)24(17-7-5-6-8-18(17)27)25-19(28-14)11-16(12-20(25)29)15-9-10-21(31-2)22(13-15)32-3/h5-11,13,16,24-25,28H,12H2,1-4H3.
What are the key properties of methyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
methyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 451.49 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 4754763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).