1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(oxan-4-yloxy)propan-1-one

C18H24FNO3 — CID 97222469

IUPAC1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(oxan-4-yloxy)propan-1-one
SMILESC[C@@H]1c2c(F)cccc2CCN1C(=O)CCOC1CCOCC1
InChIInChI=1S/C18H24FNO3/c1-13-18-14(3-2-4-16(18)19)5-9-20(13)17(21)8-12-23-15-6-10-22-11-7-15/h2-4,13,15H,5-12H2,1H3/t13-/m1/s1
InChIKeyFFLOMQBBJNGLBK-CYBMUJFWSA-N
MW321.39 g/mol
LogP2.86
Rot. Bonds4

About 1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(oxan-4-yloxy)propan-1-one

1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(oxan-4-yloxy)propan-1-one (PubChem CID 97222469) has the molecular formula C18H24FNO3 and a molecular weight of 321.39 g/mol. Its IUPAC name is 1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(oxan-4-yloxy)propan-1-one.

Molecular Properties

Compound Name1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(oxan-4-yloxy)propan-1-one
PubChem CID97222469
Molecular FormulaC18H24FNO3
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Name1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(oxan-4-yloxy)propan-1-one
SMILESC[C@@H]1c2c(F)cccc2CCN1C(=O)CCOC1CCOCC1
InChIInChI=1S/C18H24FNO3/c1-13-18-14(3-2-4-16(18)19)5-9-20(13)17(21)8-12-23-15-6-10-22-11-7-15/h2-4,13,15H,5-12H2,1H3/t13-/m1/s1
InChIKeyFFLOMQBBJNGLBK-CYBMUJFWSA-N
XLogP2.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(oxan-4-yloxy)propan-1-one?
The IUPAC name of 1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(oxan-4-yloxy)propan-1-one (CID 97222469) is 1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(oxan-4-yloxy)propan-1-one.
What is the SMILES notation for 1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(oxan-4-yloxy)propan-1-one?
The canonical SMILES for 1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(oxan-4-yloxy)propan-1-one is C[C@@H]1c2c(F)cccc2CCN1C(=O)CCOC1CCOCC1.
What is the InChIKey of 1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(oxan-4-yloxy)propan-1-one?
The InChIKey is FFLOMQBBJNGLBK-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H24FNO3/c1-13-18-14(3-2-4-16(18)19)5-9-20(13)17(21)8-12-23-15-6-10-22-11-7-15/h2-4,13,15H,5-12H2,1H3/t13-/m1/s1.
What are the key properties of 1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(oxan-4-yloxy)propan-1-one?
1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(oxan-4-yloxy)propan-1-one has a molecular weight of 321.39 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(oxan-4-yloxy)propan-1-one is sourced from PubChem (CID 97222469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).