diethyl (4S,6R,7R)-2-amino-1-(2-fluorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate

C32H30FN3O5 — CID 98066295

IUPACdiethyl (4S,6R,7R)-2-amino-1-(2-fluorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@@H]1c1cccnc1
InChIInChI=1S/C32H30FN3O5/c1-3-40-31(38)26-21(19-11-6-5-7-12-19)17-24-27(29(26)37)25(20-13-10-16-35-18-20)28(32(39)41-4-2)30(34)36(24)23-15-9-8-14-22(23)33/h5-16,18,21,25-26H,3-4,17,34H2,1-2H3/t21-,25-,26+/m0/s1
InChIKeyPJPLXPMSFFGWMV-OUIFVKKZSA-N
MW555.61 g/mol
LogP4.75
Rot. Bonds7

About diethyl (4S,6R,7R)-2-amino-1-(2-fluorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate

diethyl (4S,6R,7R)-2-amino-1-(2-fluorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (PubChem CID 98066295) has the molecular formula C32H30FN3O5 and a molecular weight of 555.61 g/mol. Its IUPAC name is diethyl (4S,6R,7R)-2-amino-1-(2-fluorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (4S,6R,7R)-2-amino-1-(2-fluorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
PubChem CID98066295
Molecular FormulaC32H30FN3O5
Molecular Weight555.61 g/mol
Exact Mass555.22
IUPAC Namediethyl (4S,6R,7R)-2-amino-1-(2-fluorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@@H]1c1cccnc1
InChIInChI=1S/C32H30FN3O5/c1-3-40-31(38)26-21(19-11-6-5-7-12-19)17-24-27(29(26)37)25(20-13-10-16-35-18-20)28(32(39)41-4-2)30(34)36(24)23-15-9-8-14-22(23)33/h5-16,18,21,25-26H,3-4,17,34H2,1-2H3/t21-,25-,26+/m0/s1
InChIKeyPJPLXPMSFFGWMV-OUIFVKKZSA-N
XLogP4.75
TPSA111.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze diethyl (4S,6R,7R)-2-amino-1-(2-fluorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl (4S,6R,7R)-2-amino-1-(2-fluorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?
The IUPAC name of diethyl (4S,6R,7R)-2-amino-1-(2-fluorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (CID 98066295) is diethyl (4S,6R,7R)-2-amino-1-(2-fluorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.
What is the SMILES notation for diethyl (4S,6R,7R)-2-amino-1-(2-fluorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?
The canonical SMILES for diethyl (4S,6R,7R)-2-amino-1-(2-fluorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is CCOC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@@H]1c1cccnc1.
What is the InChIKey of diethyl (4S,6R,7R)-2-amino-1-(2-fluorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?
The InChIKey is PJPLXPMSFFGWMV-OUIFVKKZSA-N. The full InChI is InChI=1S/C32H30FN3O5/c1-3-40-31(38)26-21(19-11-6-5-7-12-19)17-24-27(29(26)37)25(20-13-10-16-35-18-20)28(32(39)41-4-2)30(34)36(24)23-15-9-8-14-22(23)33/h5-16,18,21,25-26H,3-4,17,34H2,1-2H3/t21-,25-,26+/m0/s1.
What are the key properties of diethyl (4S,6R,7R)-2-amino-1-(2-fluorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?
diethyl (4S,6R,7R)-2-amino-1-(2-fluorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate has a molecular weight of 555.61 g/mol, XLogP of 4.75, 7 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-1-(2-fluorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is sourced from PubChem (CID 98066295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).