methyl 2-[(3,4-difluorophenyl)methyl]-4a-methyl-1-oxo-5H-isoquinoline-7-carboxylate

C19H17F2NO3 — CID 163653236

IUPACmethyl 2-[(3,4-difluorophenyl)methyl]-4a-methyl-1-oxo-5H-isoquinoline-7-carboxylate
SMILESCOC(=O)C1=CCC2(C)C=CN(Cc3ccc(F)c(F)c3)C(=O)C2=C1
InChIInChI=1S/C19H17F2NO3/c1-19-6-5-13(18(24)25-2)10-14(19)17(23)22(8-7-19)11-12-3-4-15(20)16(21)9-12/h3-5,7-10H,6,11H2,1-2H3
InChIKeyINZVBLSCNRRZSP-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.26
Rot. Bonds3

About methyl 2-[(3,4-difluorophenyl)methyl]-4a-methyl-1-oxo-5H-isoquinoline-7-carboxylate

methyl 2-[(3,4-difluorophenyl)methyl]-4a-methyl-1-oxo-5H-isoquinoline-7-carboxylate (PubChem CID 163653236) has the molecular formula C19H17F2NO3 and a molecular weight of 345.35 g/mol. Its IUPAC name is methyl 2-[(3,4-difluorophenyl)methyl]-4a-methyl-1-oxo-5H-isoquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3,4-difluorophenyl)methyl]-4a-methyl-1-oxo-5H-isoquinoline-7-carboxylate
PubChem CID163653236
Molecular FormulaC19H17F2NO3
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Namemethyl 2-[(3,4-difluorophenyl)methyl]-4a-methyl-1-oxo-5H-isoquinoline-7-carboxylate
SMILESCOC(=O)C1=CCC2(C)C=CN(Cc3ccc(F)c(F)c3)C(=O)C2=C1
InChIInChI=1S/C19H17F2NO3/c1-19-6-5-13(18(24)25-2)10-14(19)17(23)22(8-7-19)11-12-3-4-15(20)16(21)9-12/h3-5,7-10H,6,11H2,1-2H3
InChIKeyINZVBLSCNRRZSP-UHFFFAOYSA-N
XLogP3.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 6-oxo-1-[3-(trifluoromethyl)benzyl]-1,6-dihydro-3-pyridinecarboxylate
CID 3745688
Methyl 3-(3-fluorophenyl)-4-oxoquinolizine-1-carboxylate
CID 19020432
Methyl 3-(4-fluorophenyl)-4-oxoquinolizine-1-carboxylate
CID 19020489
methyl 4-oxo-3-(alpha,alpha,alpha-trifluoro-m-tolyl)-4H-quinolizine-1-carboxylate
CID 19353663
Methyl 1-(4-fluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylate
CID 21081722
6-Butyl-4-methoxycarbonyl-2-oxo-1-(2-fluoro-4-iodophenylmethyl)-1,2-dihydropyridine
CID 54512398
Methyl 5-bromo-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate
CID 58217828
Ethyl 1-(3,4-difluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylate
CID 59362342
Ethyl 1-[(3,5-difluorophenyl)methyl]-1,2-dihydro-2-oxo-3-pyridinecarboxylate
CID 59362383
Ethyl 2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxylate
CID 59362476
Methyl 1-(3,4-difluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylate
CID 59362827
methyl (E)-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enoate
CID 66917755

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,4-difluorophenyl)methyl]-4a-methyl-1-oxo-5H-isoquinoline-7-carboxylate?
The IUPAC name of methyl 2-[(3,4-difluorophenyl)methyl]-4a-methyl-1-oxo-5H-isoquinoline-7-carboxylate (CID 163653236) is methyl 2-[(3,4-difluorophenyl)methyl]-4a-methyl-1-oxo-5H-isoquinoline-7-carboxylate.
What is the SMILES notation for methyl 2-[(3,4-difluorophenyl)methyl]-4a-methyl-1-oxo-5H-isoquinoline-7-carboxylate?
The canonical SMILES for methyl 2-[(3,4-difluorophenyl)methyl]-4a-methyl-1-oxo-5H-isoquinoline-7-carboxylate is COC(=O)C1=CCC2(C)C=CN(Cc3ccc(F)c(F)c3)C(=O)C2=C1.
What is the InChIKey of methyl 2-[(3,4-difluorophenyl)methyl]-4a-methyl-1-oxo-5H-isoquinoline-7-carboxylate?
The InChIKey is INZVBLSCNRRZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO3/c1-19-6-5-13(18(24)25-2)10-14(19)17(23)22(8-7-19)11-12-3-4-15(20)16(21)9-12/h3-5,7-10H,6,11H2,1-2H3.
What are the key properties of methyl 2-[(3,4-difluorophenyl)methyl]-4a-methyl-1-oxo-5H-isoquinoline-7-carboxylate?
methyl 2-[(3,4-difluorophenyl)methyl]-4a-methyl-1-oxo-5H-isoquinoline-7-carboxylate has a molecular weight of 345.35 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,4-difluorophenyl)methyl]-4a-methyl-1-oxo-5H-isoquinoline-7-carboxylate is sourced from PubChem (CID 163653236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).