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

C24H22FNO4 — CID 7335796

IUPACethyl (4S,6R,7R)-4-(3-fluorophenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@H]2c1cccc(F)c1
InChIInChI=1S/C24H22FNO4/c1-2-30-24(29)22-17(14-7-4-3-5-8-14)12-19-21(23(22)28)18(13-20(27)26-19)15-9-6-10-16(25)11-15/h3-11,17-18,22H,2,12-13H2,1H3,(H,26,27)/t17-,18-,22+/m0/s1
InChIKeyKKUUBILUKHOVEW-NPPFBWRTSA-N
MW407.44 g/mol
LogP3.62
Rot. Bonds4

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

ethyl (4S,6R,7R)-4-(3-fluorophenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate (PubChem CID 7335796) has the molecular formula C24H22FNO4 and a molecular weight of 407.44 g/mol. Its IUPAC name is ethyl (4S,6R,7R)-4-(3-fluorophenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl (4S,6R,7R)-4-(3-fluorophenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
PubChem CID7335796
Molecular FormulaC24H22FNO4
Molecular Weight407.44 g/mol
Exact Mass407.15
IUPAC Nameethyl (4S,6R,7R)-4-(3-fluorophenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@H]2c1cccc(F)c1
InChIInChI=1S/C24H22FNO4/c1-2-30-24(29)22-17(14-7-4-3-5-8-14)12-19-21(23(22)28)18(13-20(27)26-19)15-9-6-10-16(25)11-15/h3-11,17-18,22H,2,12-13H2,1H3,(H,26,27)/t17-,18-,22+/m0/s1
InChIKeyKKUUBILUKHOVEW-NPPFBWRTSA-N
XLogP3.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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,6S,7S)-4-(3,4-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 51506620
ethyl (4S,6S,7S)-4-(4-hydroxy-3-methoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 51506611
ethyl 4-(2,3-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 5299173
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,6S,7S)-4-(3-nitrophenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 26314608
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
diethyl (4R,6R,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51524053
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 (4R,6R,7S)-4-(2-fluorophenyl)-7-(furan-2-yl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7343093
ethyl (4R,6S,7R)-4-(4-hydroxy-3-methoxyphenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 26314062
diethyl (4S,6R,7S)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433396

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,6R,7R)-4-(3-fluorophenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The IUPAC name of ethyl (4S,6R,7R)-4-(3-fluorophenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate (CID 7335796) is ethyl (4S,6R,7R)-4-(3-fluorophenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate.
What is the SMILES notation for ethyl (4S,6R,7R)-4-(3-fluorophenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The canonical SMILES for ethyl (4S,6R,7R)-4-(3-fluorophenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate is CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@H]2c1cccc(F)c1.
What is the InChIKey of ethyl (4S,6R,7R)-4-(3-fluorophenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The InChIKey is KKUUBILUKHOVEW-NPPFBWRTSA-N. The full InChI is InChI=1S/C24H22FNO4/c1-2-30-24(29)22-17(14-7-4-3-5-8-14)12-19-21(23(22)28)18(13-20(27)26-19)15-9-6-10-16(25)11-15/h3-11,17-18,22H,2,12-13H2,1H3,(H,26,27)/t17-,18-,22+/m0/s1.
What are the key properties of ethyl (4S,6R,7R)-4-(3-fluorophenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
ethyl (4S,6R,7R)-4-(3-fluorophenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate has a molecular weight of 407.44 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,6R,7R)-4-(3-fluorophenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate is sourced from PubChem (CID 7335796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).