benzyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C30H26FNO3 — CID 74748956

IUPACbenzyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCC1=NC2=C(C(=O)CC(c3ccccc3)C2)C(c2ccccc2F)C1C(=O)OCc1ccccc1
InChIInChI=1S/C30H26FNO3/c1-19-27(30(34)35-18-20-10-4-2-5-11-20)28(23-14-8-9-15-24(23)31)29-25(32-19)16-22(17-26(29)33)21-12-6-3-7-13-21/h2-15,22,27-28H,16-18H2,1H3
InChIKeyPQMGHMYFIGEATD-UHFFFAOYSA-N
MW467.54 g/mol
LogP6.14
Rot. Bonds5

About benzyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

benzyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 74748956) has the molecular formula C30H26FNO3 and a molecular weight of 467.54 g/mol. Its IUPAC name is benzyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID74748956
Molecular FormulaC30H26FNO3
Molecular Weight467.54 g/mol
Exact Mass467.19
IUPAC Namebenzyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCC1=NC2=C(C(=O)CC(c3ccccc3)C2)C(c2ccccc2F)C1C(=O)OCc1ccccc1
InChIInChI=1S/C30H26FNO3/c1-19-27(30(34)35-18-20-10-4-2-5-11-20)28(23-14-8-9-15-24(23)31)29-25(32-19)16-22(17-26(29)33)21-12-6-3-7-13-21/h2-15,22,27-28H,16-18H2,1H3
InChIKeyPQMGHMYFIGEATD-UHFFFAOYSA-N
XLogP6.14
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Cyclohexyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2864181
Benzyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2855372
Ethyl 7-(4-fluorophenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 74719095
2-Methyl-5-oxo-4-(4-trifluoromethyl-phenyl)-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid benzyl ester
CID 563878
2-Phenylethyl 4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2872609
2-Phenylethyl 4-(4-fluorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2866407
2-Phenylethyl 4-(2-fluorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2867217
Benzyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2872555
Benzyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2872759
2-Phenylethyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2872862
2-Phenylethyl 4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2872905
Ethyl 4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-4,4a,7,8-tetrahydroquinoline-3-carboxylate
CID 90885317

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of benzyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 74748956) is benzyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for benzyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for benzyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CC1=NC2=C(C(=O)CC(c3ccccc3)C2)C(c2ccccc2F)C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is PQMGHMYFIGEATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FNO3/c1-19-27(30(34)35-18-20-10-4-2-5-11-20)28(23-14-8-9-15-24(23)31)29-25(32-19)16-22(17-26(29)33)21-12-6-3-7-13-21/h2-15,22,27-28H,16-18H2,1H3.
What are the key properties of benzyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
benzyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 467.54 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 74748956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).