ethyl (4R,6R,7S)-4-(2-fluorophenyl)-7-(furan-2-yl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate

C22H20FNO5 — CID 7343093

IUPACethyl (4R,6R,7S)-4-(2-fluorophenyl)-7-(furan-2-yl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1ccccc1F
InChIInChI=1S/C22H20FNO5/c1-2-28-22(27)20-14(17-8-5-9-29-17)10-16-19(21(20)26)13(11-18(25)24-16)12-6-3-4-7-15(12)23/h3-9,13-14,20H,2,10-11H2,1H3,(H,24,25)/t13-,14+,20+/m0/s1
InChIKeyIDCLMHRSHQOAAB-LRDNONRASA-N
MW397.40 g/mol
LogP3.21
Rot. Bonds4

About ethyl (4R,6R,7S)-4-(2-fluorophenyl)-7-(furan-2-yl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate

ethyl (4R,6R,7S)-4-(2-fluorophenyl)-7-(furan-2-yl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate (PubChem CID 7343093) has the molecular formula C22H20FNO5 and a molecular weight of 397.40 g/mol. Its IUPAC name is ethyl (4R,6R,7S)-4-(2-fluorophenyl)-7-(furan-2-yl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl (4R,6R,7S)-4-(2-fluorophenyl)-7-(furan-2-yl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
PubChem CID7343093
Molecular FormulaC22H20FNO5
Molecular Weight397.40 g/mol
Exact Mass397.13
IUPAC Nameethyl (4R,6R,7S)-4-(2-fluorophenyl)-7-(furan-2-yl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1ccccc1F
InChIInChI=1S/C22H20FNO5/c1-2-28-22(27)20-14(17-8-5-9-29-17)10-16-19(21(20)26)13(11-18(25)24-16)12-6-3-4-7-15(12)23/h3-9,13-14,20H,2,10-11H2,1H3,(H,24,25)/t13-,14+,20+/m0/s1
InChIKeyIDCLMHRSHQOAAB-LRDNONRASA-N
XLogP3.21
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

ethyl (4S,6S,7S)-7-(furan-2-yl)-2,5-dioxo-4-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7331263
ethyl (4R,6R,7R)-4-(2-fluorophenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7343081
ethyl (4S,6S,7R)-4-(4-fluorophenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7331254
ethyl (4S,6R,7R)-4-(3-fluorophenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7335796
ethyl 4-(2,3-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 5299173
diethyl (4S,6R,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51689695
diethyl (4S,6S,7S)-4-(2-fluorophenyl)-5-oxo-2-propyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51708508
diethyl 4-(1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 2967210
diethyl (4S,6S,7S)-4-(2-fluorophenyl)-7-methyl-5-oxo-2-propyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51691277
ethyl (1R,6R)-4-(4-fluorophenyl)-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 41098733
ethyl (4S,6S,7S)-4-(3,4-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 51506620
ethyl (4R,6R,7R)-4-(4-ethylphenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7331275

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,6R,7S)-4-(2-fluorophenyl)-7-(furan-2-yl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The IUPAC name of ethyl (4R,6R,7S)-4-(2-fluorophenyl)-7-(furan-2-yl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate (CID 7343093) is ethyl (4R,6R,7S)-4-(2-fluorophenyl)-7-(furan-2-yl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate.
What is the SMILES notation for ethyl (4R,6R,7S)-4-(2-fluorophenyl)-7-(furan-2-yl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The canonical SMILES for ethyl (4R,6R,7S)-4-(2-fluorophenyl)-7-(furan-2-yl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate is CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1ccccc1F.
What is the InChIKey of ethyl (4R,6R,7S)-4-(2-fluorophenyl)-7-(furan-2-yl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The InChIKey is IDCLMHRSHQOAAB-LRDNONRASA-N. The full InChI is InChI=1S/C22H20FNO5/c1-2-28-22(27)20-14(17-8-5-9-29-17)10-16-19(21(20)26)13(11-18(25)24-16)12-6-3-4-7-15(12)23/h3-9,13-14,20H,2,10-11H2,1H3,(H,24,25)/t13-,14+,20+/m0/s1.
What are the key properties of ethyl (4R,6R,7S)-4-(2-fluorophenyl)-7-(furan-2-yl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
ethyl (4R,6R,7S)-4-(2-fluorophenyl)-7-(furan-2-yl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate has a molecular weight of 397.40 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,6R,7S)-4-(2-fluorophenyl)-7-(furan-2-yl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate is sourced from PubChem (CID 7343093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).