methyl 3-fluoro-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoate

C24H27FN2O3 — CID 69083213

IUPACmethyl 3-fluoro-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCC[C@H]2C)C3=O)c(F)c1
InChIInChI=1S/C24H27FN2O3/c1-16-4-3-10-26(16)12-13-27-11-9-18-14-17(5-8-21(18)23(27)28)20-7-6-19(15-22(20)25)24(29)30-2/h5-8,14-16H,3-4,9-13H2,1-2H3/t16-/m1/s1
InChIKeyMGNGIMOZJXKZIF-MRXNPFEDSA-N
MW410.49 g/mol
LogP3.76
Rot. Bonds5

About methyl 3-fluoro-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoate

methyl 3-fluoro-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoate (PubChem CID 69083213) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is methyl 3-fluoro-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoate
PubChem CID69083213
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Namemethyl 3-fluoro-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCC[C@H]2C)C3=O)c(F)c1
InChIInChI=1S/C24H27FN2O3/c1-16-4-3-10-26(16)12-13-27-11-9-18-14-17(5-8-21(18)23(27)28)20-7-6-19(15-22(20)25)24(29)30-2/h5-8,14-16H,3-4,9-13H2,1-2H3/t16-/m1/s1
InChIKeyMGNGIMOZJXKZIF-MRXNPFEDSA-N
XLogP3.76
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoate?
The IUPAC name of methyl 3-fluoro-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoate (CID 69083213) is methyl 3-fluoro-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoate is COC(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCC[C@H]2C)C3=O)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoate?
The InChIKey is MGNGIMOZJXKZIF-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-16-4-3-10-26(16)12-13-27-11-9-18-14-17(5-8-21(18)23(27)28)20-7-6-19(15-22(20)25)24(29)30-2/h5-8,14-16H,3-4,9-13H2,1-2H3/t16-/m1/s1.
What are the key properties of methyl 3-fluoro-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoate?
methyl 3-fluoro-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoate has a molecular weight of 410.49 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoate is sourced from PubChem (CID 69083213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).