ethyl (7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate

C18H16FNO4 — CID 40918090

IUPACethyl (7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2c([nH]c1=O)C[C@H](c1ccc(F)cc1)CC2=O
InChIInChI=1S/C18H16FNO4/c1-2-24-18(23)14-9-13-15(20-17(14)22)7-11(8-16(13)21)10-3-5-12(19)6-4-10/h3-6,9,11H,2,7-8H2,1H3,(H,20,22)/t11-/m0/s1
InChIKeyLXMJXFXSPJKYDE-NSHDSACASA-N
MW329.33 g/mol
LogP2.60
Rot. Bonds3

About ethyl (7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate

ethyl (7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate (PubChem CID 40918090) has the molecular formula C18H16FNO4 and a molecular weight of 329.33 g/mol. Its IUPAC name is ethyl (7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate
PubChem CID40918090
Molecular FormulaC18H16FNO4
Molecular Weight329.33 g/mol
Exact Mass329.11
IUPAC Nameethyl (7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2c([nH]c1=O)C[C@H](c1ccc(F)cc1)CC2=O
InChIInChI=1S/C18H16FNO4/c1-2-24-18(23)14-9-13-15(20-17(14)22)7-11(8-16(13)21)10-3-5-12(19)6-4-10/h3-6,9,11H,2,7-8H2,1H3,(H,20,22)/t11-/m0/s1
InChIKeyLXMJXFXSPJKYDE-NSHDSACASA-N
XLogP2.60
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

Ethyl 4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate
CID 46906759
Ethyl 4-(4-fluorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2845076
2-Methylpropyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 621726
Ethyl 4-(3-fluorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2847138
2,5-Dioxo-7-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
CID 13572418
7-(4-Fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 17036314
ethyl 5-benzyl-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 70688817
Propyl 4-(3-fluorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 2848577
Ethyl 7-(4-fluorophenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 16426799
6-Methyl 3-propan-2-yl 4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
CID 2959461
3-Ethyl 6-methyl 4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
CID 3158446
3-Ethyl 6-methyl 4-(4-fluorophenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
CID 3158447

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl (7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate (CID 40918090) is ethyl (7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl (7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl (7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)c1cc2c([nH]c1=O)C[C@H](c1ccc(F)cc1)CC2=O.
What is the InChIKey of ethyl (7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is LXMJXFXSPJKYDE-NSHDSACASA-N. The full InChI is InChI=1S/C18H16FNO4/c1-2-24-18(23)14-9-13-15(20-17(14)22)7-11(8-16(13)21)10-3-5-12(19)6-4-10/h3-6,9,11H,2,7-8H2,1H3,(H,20,22)/t11-/m0/s1.
What are the key properties of ethyl (7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate?
ethyl (7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 329.33 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-7-(4-fluorophenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 40918090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).