methyl 4-fluoro-1,3-dimethylisoquinoline-7-carboxylate

C13H12FNO2 — CID 67961184

IUPACmethyl 4-fluoro-1,3-dimethylisoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(F)c(C)nc(C)c2c1
InChIInChI=1S/C13H12FNO2/c1-7-11-6-9(13(16)17-3)4-5-10(11)12(14)8(2)15-7/h4-6H,1-3H3
InChIKeySUFOOAZLRVPGRK-UHFFFAOYSA-N
MW233.24 g/mol
LogP2.78
Rot. Bonds1

About methyl 4-fluoro-1,3-dimethylisoquinoline-7-carboxylate

methyl 4-fluoro-1,3-dimethylisoquinoline-7-carboxylate (PubChem CID 67961184) has the molecular formula C13H12FNO2 and a molecular weight of 233.24 g/mol. Its IUPAC name is methyl 4-fluoro-1,3-dimethylisoquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-1,3-dimethylisoquinoline-7-carboxylate
PubChem CID67961184
Molecular FormulaC13H12FNO2
Molecular Weight233.24 g/mol
Exact Mass233.09
IUPAC Namemethyl 4-fluoro-1,3-dimethylisoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(F)c(C)nc(C)c2c1
InChIInChI=1S/C13H12FNO2/c1-7-11-6-9(13(16)17-3)4-5-10(11)12(14)8(2)15-7/h4-6H,1-3H3
InChIKeySUFOOAZLRVPGRK-UHFFFAOYSA-N
XLogP2.78
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 8-fluoronaphthalene-2-carboxylate
CID 133084151
methyl 3-methyl-1,2-benzoxazole-6-carboxylate
CID 22610095
methyl 5,8-diiodonaphthalene-2-carboxylate
CID 121007649
methyl 8-hydroxy-5-methylnaphthalene-2-carboxylate
CID 177113788
methyl 3-chloro-4-methylquinoline-6-carboxylate
CID 67961110
methyl 4-chloro-1-(2,3-difluoro-6-methylphenyl)isoquinoline-7-carboxylate
CID 67961581
methyl 1-methyl-[1]benzofuro[2,3-c]pyridine-7-carboxylate
CID 121367808
methyl 8-(3-chloro-2-fluorophenyl)naphthalene-2-carboxylate
CID 58553414
methyl 8-(2-fluoro-3-methoxyphenyl)naphthalene-2-carboxylate
CID 58553524
6-methoxycarbonylnaphthalene-2-carboxylate
CID 3934911
dimethyl dibenzotellurophene-3,7-dicarboxylate
CID 162715291
methyl 3-tert-butyl-2H-indazole-5-carboxylate
CID 59436662

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-1,3-dimethylisoquinoline-7-carboxylate?
The IUPAC name of methyl 4-fluoro-1,3-dimethylisoquinoline-7-carboxylate (CID 67961184) is methyl 4-fluoro-1,3-dimethylisoquinoline-7-carboxylate.
What is the SMILES notation for methyl 4-fluoro-1,3-dimethylisoquinoline-7-carboxylate?
The canonical SMILES for methyl 4-fluoro-1,3-dimethylisoquinoline-7-carboxylate is COC(=O)c1ccc2c(F)c(C)nc(C)c2c1.
What is the InChIKey of methyl 4-fluoro-1,3-dimethylisoquinoline-7-carboxylate?
The InChIKey is SUFOOAZLRVPGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2/c1-7-11-6-9(13(16)17-3)4-5-10(11)12(14)8(2)15-7/h4-6H,1-3H3.
What are the key properties of methyl 4-fluoro-1,3-dimethylisoquinoline-7-carboxylate?
methyl 4-fluoro-1,3-dimethylisoquinoline-7-carboxylate has a molecular weight of 233.24 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-1,3-dimethylisoquinoline-7-carboxylate is sourced from PubChem (CID 67961184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).