methyl (1R)-6-fluoro-1-(4-fluorophenyl)-2-methyl-3-oxo-1,4-dihydroisoquinoline-4-carboxylate

C18H15F2NO3 — CID 146164336

IUPACmethyl (1R)-6-fluoro-1-(4-fluorophenyl)-2-methyl-3-oxo-1,4-dihydroisoquinoline-4-carboxylate
SMILESCOC(=O)C1C(=O)N(C)[C@H](c2ccc(F)cc2)c2ccc(F)cc21
InChIInChI=1S/C18H15F2NO3/c1-21-16(10-3-5-11(19)6-4-10)13-8-7-12(20)9-14(13)15(17(21)22)18(23)24-2/h3-9,15-16H,1-2H3/t15?,16-/m1/s1
InChIKeyDFIUUWOJYDTHFF-OEMAIJDKSA-N
MW331.32 g/mol
LogP2.78
Rot. Bonds2

About methyl (1R)-6-fluoro-1-(4-fluorophenyl)-2-methyl-3-oxo-1,4-dihydroisoquinoline-4-carboxylate

methyl (1R)-6-fluoro-1-(4-fluorophenyl)-2-methyl-3-oxo-1,4-dihydroisoquinoline-4-carboxylate (PubChem CID 146164336) has the molecular formula C18H15F2NO3 and a molecular weight of 331.32 g/mol. Its IUPAC name is methyl (1R)-6-fluoro-1-(4-fluorophenyl)-2-methyl-3-oxo-1,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-6-fluoro-1-(4-fluorophenyl)-2-methyl-3-oxo-1,4-dihydroisoquinoline-4-carboxylate
PubChem CID146164336
Molecular FormulaC18H15F2NO3
Molecular Weight331.32 g/mol
Exact Mass331.10
IUPAC Namemethyl (1R)-6-fluoro-1-(4-fluorophenyl)-2-methyl-3-oxo-1,4-dihydroisoquinoline-4-carboxylate
SMILESCOC(=O)C1C(=O)N(C)[C@H](c2ccc(F)cc2)c2ccc(F)cc21
InChIInChI=1S/C18H15F2NO3/c1-21-16(10-3-5-11(19)6-4-10)13-8-7-12(20)9-14(13)15(17(21)22)18(23)24-2/h3-9,15-16H,1-2H3/t15?,16-/m1/s1
InChIKeyDFIUUWOJYDTHFF-OEMAIJDKSA-N
XLogP2.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-2-methyl-3H-isoindol-1-one
CID 132524924
methyl 5-(4-fluorophenyl)triazolidine-4-carboxylate
CID 77212993
methyl 7-fluoro-1,2,3,4-tetrahydroquinoline-4-carboxylate
CID 83754277
(5R)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 770290
(1S)-7-fluoro-1-(4-fluorophenyl)-2-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7741478
methyl 4-(4-fluorophenyl)-1-methylpiperidine-2-carboxylate
CID 54404104
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(3-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160121
methyl (4R,5S)-5-(4-fluorophenyl)-2-methoxy-2-methyl-1,3-dioxolane-4-carboxylate
CID 15276470
methyl (6R)-6-(2,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449396
[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155551693
propan-2-yl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2056531
(5R)-4-(3,5-dimethoxybenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160154

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-6-fluoro-1-(4-fluorophenyl)-2-methyl-3-oxo-1,4-dihydroisoquinoline-4-carboxylate?
The IUPAC name of methyl (1R)-6-fluoro-1-(4-fluorophenyl)-2-methyl-3-oxo-1,4-dihydroisoquinoline-4-carboxylate (CID 146164336) is methyl (1R)-6-fluoro-1-(4-fluorophenyl)-2-methyl-3-oxo-1,4-dihydroisoquinoline-4-carboxylate.
What is the SMILES notation for methyl (1R)-6-fluoro-1-(4-fluorophenyl)-2-methyl-3-oxo-1,4-dihydroisoquinoline-4-carboxylate?
The canonical SMILES for methyl (1R)-6-fluoro-1-(4-fluorophenyl)-2-methyl-3-oxo-1,4-dihydroisoquinoline-4-carboxylate is COC(=O)C1C(=O)N(C)[C@H](c2ccc(F)cc2)c2ccc(F)cc21.
What is the InChIKey of methyl (1R)-6-fluoro-1-(4-fluorophenyl)-2-methyl-3-oxo-1,4-dihydroisoquinoline-4-carboxylate?
The InChIKey is DFIUUWOJYDTHFF-OEMAIJDKSA-N. The full InChI is InChI=1S/C18H15F2NO3/c1-21-16(10-3-5-11(19)6-4-10)13-8-7-12(20)9-14(13)15(17(21)22)18(23)24-2/h3-9,15-16H,1-2H3/t15?,16-/m1/s1.
What are the key properties of methyl (1R)-6-fluoro-1-(4-fluorophenyl)-2-methyl-3-oxo-1,4-dihydroisoquinoline-4-carboxylate?
methyl (1R)-6-fluoro-1-(4-fluorophenyl)-2-methyl-3-oxo-1,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 331.32 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-6-fluoro-1-(4-fluorophenyl)-2-methyl-3-oxo-1,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 146164336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).