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

C29H30FNO3 — CID 4315875

IUPACcyclohexyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2ccccc2F)C2=C(CC(c3ccccc3)CC2=O)N1
InChIInChI=1S/C29H30FNO3/c1-18-26(29(33)34-21-12-6-3-7-13-21)27(22-14-8-9-15-23(22)30)28-24(31-18)16-20(17-25(28)32)19-10-4-2-5-11-19/h2,4-5,8-11,14-15,20-21,27,31H,3,6-7,12-13,16-17H2,1H3
InChIKeyKWLYAUONMUMYCP-UHFFFAOYSA-N
MW459.56 g/mol
LogP6.06
Rot. Bonds4

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

cyclohexyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 4315875) has the molecular formula C29H30FNO3 and a molecular weight of 459.56 g/mol. Its IUPAC name is cyclohexyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID4315875
Molecular FormulaC29H30FNO3
Molecular Weight459.56 g/mol
Exact Mass459.22
IUPAC Namecyclohexyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2ccccc2F)C2=C(CC(c3ccccc3)CC2=O)N1
InChIInChI=1S/C29H30FNO3/c1-18-26(29(33)34-21-12-6-3-7-13-21)27(22-14-8-9-15-23(22)30)28-24(31-18)16-20(17-25(28)32)19-10-4-2-5-11-19/h2,4-5,8-11,14-15,20-21,27,31H,3,6-7,12-13,16-17H2,1H3
InChIKeyKWLYAUONMUMYCP-UHFFFAOYSA-N
XLogP6.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.56
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of cyclohexyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 4315875) is cyclohexyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for cyclohexyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for cyclohexyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC2CCCCC2)C(c2ccccc2F)C2=C(CC(c3ccccc3)CC2=O)N1.
What is the InChIKey of cyclohexyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is KWLYAUONMUMYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO3/c1-18-26(29(33)34-21-12-6-3-7-13-21)27(22-14-8-9-15-23(22)30)28-24(31-18)16-20(17-25(28)32)19-10-4-2-5-11-19/h2,4-5,8-11,14-15,20-21,27,31H,3,6-7,12-13,16-17H2,1H3.
What are the key properties of cyclohexyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
cyclohexyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 459.56 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 4315875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).