cyclohexyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C27H28FNO4 — CID 2949234

IUPACcyclohexyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2cccc(F)c2)C2=C(CC(c3ccco3)CC2=O)N1
InChIInChI=1S/C27H28FNO4/c1-16-24(27(31)33-20-9-3-2-4-10-20)25(17-7-5-8-19(28)13-17)26-21(29-16)14-18(15-22(26)30)23-11-6-12-32-23/h5-8,11-13,18,20,25,29H,2-4,9-10,14-15H2,1H3
InChIKeyQMXFSNDVGFEAOF-UHFFFAOYSA-N
MW449.52 g/mol
LogP5.66
Rot. Bonds4

About cyclohexyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

cyclohexyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2949234) has the molecular formula C27H28FNO4 and a molecular weight of 449.52 g/mol. Its IUPAC name is cyclohexyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2949234
Molecular FormulaC27H28FNO4
Molecular Weight449.52 g/mol
Exact Mass449.20
IUPAC Namecyclohexyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2cccc(F)c2)C2=C(CC(c3ccco3)CC2=O)N1
InChIInChI=1S/C27H28FNO4/c1-16-24(27(31)33-20-9-3-2-4-10-20)25(17-7-5-8-19(28)13-17)26-21(29-16)14-18(15-22(26)30)23-11-6-12-32-23/h5-8,11-13,18,20,25,29H,2-4,9-10,14-15H2,1H3
InChIKeyQMXFSNDVGFEAOF-UHFFFAOYSA-N
XLogP5.66
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.52
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopentyl (4R,7S)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1360375
cyclopentyl (4R,7S)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1043946
(4-methoxyphenyl)methyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2949012
cyclopentyl (4S)-4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1049450
methyl (4S,7S)-7-(furan-2-yl)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1094593
cyclopentyl (4S,7R)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1360219
3-O-cycloheptyl 6-O-methyl (4R,6R,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51407007
ethyl (4R,7R)-7-(furan-2-yl)-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1307547
cyclopentyl (4S,7S)-4-(3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1037378
3-O-cyclopentyl 6-O-methyl (4R,6S,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6559651
cyclohexyl (4R,7S)-7-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51389462
cyclohexyl (4S,7R)-4-(4-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1084617

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of cyclohexyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2949234) is cyclohexyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for cyclohexyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for cyclohexyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC2CCCCC2)C(c2cccc(F)c2)C2=C(CC(c3ccco3)CC2=O)N1.
What is the InChIKey of cyclohexyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is QMXFSNDVGFEAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO4/c1-16-24(27(31)33-20-9-3-2-4-10-20)25(17-7-5-8-19(28)13-17)26-21(29-16)14-18(15-22(26)30)23-11-6-12-32-23/h5-8,11-13,18,20,25,29H,2-4,9-10,14-15H2,1H3.
What are the key properties of cyclohexyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
cyclohexyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 449.52 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-(3-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2949234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).