diethyl (4S,6R,7R)-2-amino-4-(4-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate

C35H32F4N2O6 — CID 99654402

IUPACdiethyl (4S,6R,7R)-2-amino-4-(4-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C35H32F4N2O6/c1-4-46-33(43)28-25(20-8-6-11-24(16-20)45-3)18-26-29(31(28)42)27(19-12-14-22(36)15-13-19)30(34(44)47-5-2)32(40)41(26)23-10-7-9-21(17-23)35(37,38)39/h6-17,25,27-28H,4-5,18,40H2,1-3H3/t25-,27-,28+/m0/s1
InChIKeyCDXRSUQFAPYXKQ-RZDMPUFOSA-N
MW652.64 g/mol
LogP6.38
Rot. Bonds8

About diethyl (4S,6R,7R)-2-amino-4-(4-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate

diethyl (4S,6R,7R)-2-amino-4-(4-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (PubChem CID 99654402) has the molecular formula C35H32F4N2O6 and a molecular weight of 652.64 g/mol. Its IUPAC name is diethyl (4S,6R,7R)-2-amino-4-(4-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (4S,6R,7R)-2-amino-4-(4-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
PubChem CID99654402
Molecular FormulaC35H32F4N2O6
Molecular Weight652.64 g/mol
Exact Mass652.22
IUPAC Namediethyl (4S,6R,7R)-2-amino-4-(4-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C35H32F4N2O6/c1-4-46-33(43)28-25(20-8-6-11-24(16-20)45-3)18-26-29(31(28)42)27(19-12-14-22(36)15-13-19)30(34(44)47-5-2)32(40)41(26)23-10-7-9-21(17-23)35(37,38)39/h6-17,25,27-28H,4-5,18,40H2,1-3H3/t25-,27-,28+/m0/s1
InChIKeyCDXRSUQFAPYXKQ-RZDMPUFOSA-N
XLogP6.38
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.64
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 diethyl (4S,6R,7R)-2-amino-4-(4-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?
The IUPAC name of diethyl (4S,6R,7R)-2-amino-4-(4-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (CID 99654402) is diethyl (4S,6R,7R)-2-amino-4-(4-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.
What is the SMILES notation for diethyl (4S,6R,7R)-2-amino-4-(4-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?
The canonical SMILES for diethyl (4S,6R,7R)-2-amino-4-(4-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of diethyl (4S,6R,7R)-2-amino-4-(4-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?
The InChIKey is CDXRSUQFAPYXKQ-RZDMPUFOSA-N. The full InChI is InChI=1S/C35H32F4N2O6/c1-4-46-33(43)28-25(20-8-6-11-24(16-20)45-3)18-26-29(31(28)42)27(19-12-14-22(36)15-13-19)30(34(44)47-5-2)32(40)41(26)23-10-7-9-21(17-23)35(37,38)39/h6-17,25,27-28H,4-5,18,40H2,1-3H3/t25-,27-,28+/m0/s1.
What are the key properties of diethyl (4S,6R,7R)-2-amino-4-(4-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?
diethyl (4S,6R,7R)-2-amino-4-(4-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate has a molecular weight of 652.64 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4S,6R,7R)-2-amino-4-(4-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is sourced from PubChem (CID 99654402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).