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

C18H18FNO3 — CID 2847493

IUPACmethyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccc(F)c1
InChIInChI=1S/C18H18FNO3/c1-10-15(18(22)23-2)16(11-5-3-6-12(19)9-11)17-13(20-10)7-4-8-14(17)21/h3,5-6,9,16,20H,4,7-8H2,1-2H3
InChIKeyVIPNWUSGJYFSSG-UHFFFAOYSA-N
MW315.34 g/mol
LogP2.97
Rot. Bonds2

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

methyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2847493) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is methyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2847493
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Namemethyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccc(F)c1
InChIInChI=1S/C18H18FNO3/c1-10-15(18(22)23-2)16(11-5-3-6-12(19)9-11)17-13(20-10)7-4-8-14(17)21/h3,5-6,9,16,20H,4,7-8H2,1-2H3
InChIKeyVIPNWUSGJYFSSG-UHFFFAOYSA-N
XLogP2.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2847493) is methyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccc(F)c1.
What is the InChIKey of methyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is VIPNWUSGJYFSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-10-15(18(22)23-2)16(11-5-3-6-12(19)9-11)17-13(20-10)7-4-8-14(17)21/h3,5-6,9,16,20H,4,7-8H2,1-2H3.
What are the key properties of methyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
methyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 315.34 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2847493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).