methyl 6-fluoro-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxylate

C12H14FNO2 — CID 68549388

IUPACmethyl 6-fluoro-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1(C)Cc2cc(F)ccc2CN1
InChIInChI=1S/C12H14FNO2/c1-12(11(15)16-2)6-9-5-10(13)4-3-8(9)7-14-12/h3-5,14H,6-7H2,1-2H3
InChIKeyNQMOUISFKHLNTD-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.40
Rot. Bonds1

About methyl 6-fluoro-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 6-fluoro-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 68549388) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is methyl 6-fluoro-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID68549388
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Namemethyl 6-fluoro-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1(C)Cc2cc(F)ccc2CN1
InChIInChI=1S/C12H14FNO2/c1-12(11(15)16-2)6-9-5-10(13)4-3-8(9)7-14-12/h3-5,14H,6-7H2,1-2H3
InChIKeyNQMOUISFKHLNTD-UHFFFAOYSA-N
XLogP1.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 6-fluoro-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxylate (CID 68549388) is methyl 6-fluoro-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 6-fluoro-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 6-fluoro-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1(C)Cc2cc(F)ccc2CN1.
What is the InChIKey of methyl 6-fluoro-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is NQMOUISFKHLNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-12(11(15)16-2)6-9-5-10(13)4-3-8(9)7-14-12/h3-5,14H,6-7H2,1-2H3.
What are the key properties of methyl 6-fluoro-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 6-fluoro-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 223.25 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 68549388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).