methyl (4R)-2-amino-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate

C25H25FN2O5 — CID 1250376

IUPACmethyl (4R)-2-amino-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H25FN2O5/c1-31-19-12-7-14(13-20(19)32-2)21-22-17(5-4-6-18(22)29)28(16-10-8-15(26)9-11-16)24(27)23(21)25(30)33-3/h7-13,21H,4-6,27H2,1-3H3/t21-/m1/s1
InChIKeyIOMBTTAVFMYBAN-OAQYLSRUSA-N
MW452.48 g/mol
LogP3.80
Rot. Bonds5

About methyl (4R)-2-amino-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate

methyl (4R)-2-amino-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate (PubChem CID 1250376) has the molecular formula C25H25FN2O5 and a molecular weight of 452.48 g/mol. Its IUPAC name is methyl (4R)-2-amino-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2-amino-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate
PubChem CID1250376
Molecular FormulaC25H25FN2O5
Molecular Weight452.48 g/mol
Exact Mass452.17
IUPAC Namemethyl (4R)-2-amino-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H25FN2O5/c1-31-19-12-7-14(13-20(19)32-2)21-22-17(5-4-6-18(22)29)28(16-10-8-15(26)9-11-16)24(27)23(21)25(30)33-3/h7-13,21H,4-6,27H2,1-3H3/t21-/m1/s1
InChIKeyIOMBTTAVFMYBAN-OAQYLSRUSA-N
XLogP3.80
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (4R)-2-amino-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-amino-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl (4R)-2-amino-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate (CID 1250376) is methyl (4R)-2-amino-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl (4R)-2-amino-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl (4R)-2-amino-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl (4R)-2-amino-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is IOMBTTAVFMYBAN-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H25FN2O5/c1-31-19-12-7-14(13-20(19)32-2)21-22-17(5-4-6-18(22)29)28(16-10-8-15(26)9-11-16)24(27)23(21)25(30)33-3/h7-13,21H,4-6,27H2,1-3H3/t21-/m1/s1.
What are the key properties of methyl (4R)-2-amino-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate?
methyl (4R)-2-amino-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 452.48 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2-amino-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 1250376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).