1-[(1R,4R)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;4-fluoro-1-propyl-3,4-dihydro-1H-isochromene

C34H43F3N2O3 — CID 158788827

IUPAC1-[(1R,4R)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;4-fluoro-1-propyl-3,4-dihydro-1H-isochromene
SMILESCCCC1OCC(F)c2ccccc21.CNC[C@@H]1OC[C@H](F)c2ccccc21.CNC[C@H]1OC[C@@H](F)c2ccccc21
InChIInChI=1S/C12H15FO.2C11H14FNO/c1-2-5-12-10-7-4-3-6-9(10)11(13)8-14-12;2*1-13-6-11-9-5-3-2-4-8(9)10(12)7-14-11/h3-4,6-7,11-12H,2,5,8H2,1H3;2*2-5,10-11,13H,6-7H2,1H3/t;2*10-,11-/m.10/s1
InChIKeyISACPPBYSDOLLG-UUMQVLDGSA-N
MW584.72 g/mol
LogP7.54
Rot. Bonds6

About 1-[(1R,4R)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;4-fluoro-1-propyl-3,4-dihydro-1H-isochromene

1-[(1R,4R)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;4-fluoro-1-propyl-3,4-dihydro-1H-isochromene (PubChem CID 158788827) has the molecular formula C34H43F3N2O3 and a molecular weight of 584.72 g/mol. Its IUPAC name is 1-[(1R,4R)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;4-fluoro-1-propyl-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name1-[(1R,4R)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;4-fluoro-1-propyl-3,4-dihydro-1H-isochromene
PubChem CID158788827
Molecular FormulaC34H43F3N2O3
Molecular Weight584.72 g/mol
Exact Mass584.32
IUPAC Name1-[(1R,4R)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;4-fluoro-1-propyl-3,4-dihydro-1H-isochromene
SMILESCCCC1OCC(F)c2ccccc21.CNC[C@@H]1OC[C@H](F)c2ccccc21.CNC[C@H]1OC[C@@H](F)c2ccccc21
InChIInChI=1S/C12H15FO.2C11H14FNO/c1-2-5-12-10-7-4-3-6-9(10)11(13)8-14-12;2*1-13-6-11-9-5-3-2-4-8(9)10(12)7-14-11/h3-4,6-7,11-12H,2,5,8H2,1H3;2*2-5,10-11,13H,6-7H2,1H3/t;2*10-,11-/m.10/s1
InChIKeyISACPPBYSDOLLG-UUMQVLDGSA-N
XLogP7.54
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(1R,4R)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;4-fluoro-1-propyl-3,4-dihydro-1H-isochromene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4R)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;4-fluoro-1-propyl-3,4-dihydro-1H-isochromene?
The IUPAC name of 1-[(1R,4R)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;4-fluoro-1-propyl-3,4-dihydro-1H-isochromene (CID 158788827) is 1-[(1R,4R)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;4-fluoro-1-propyl-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 1-[(1R,4R)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;4-fluoro-1-propyl-3,4-dihydro-1H-isochromene?
The canonical SMILES for 1-[(1R,4R)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;4-fluoro-1-propyl-3,4-dihydro-1H-isochromene is CCCC1OCC(F)c2ccccc21.CNC[C@@H]1OC[C@H](F)c2ccccc21.CNC[C@H]1OC[C@@H](F)c2ccccc21.
What is the InChIKey of 1-[(1R,4R)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;4-fluoro-1-propyl-3,4-dihydro-1H-isochromene?
The InChIKey is ISACPPBYSDOLLG-UUMQVLDGSA-N. The full InChI is InChI=1S/C12H15FO.2C11H14FNO/c1-2-5-12-10-7-4-3-6-9(10)11(13)8-14-12;2*1-13-6-11-9-5-3-2-4-8(9)10(12)7-14-11/h3-4,6-7,11-12H,2,5,8H2,1H3;2*2-5,10-11,13H,6-7H2,1H3/t;2*10-,11-/m.10/s1.
What are the key properties of 1-[(1R,4R)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;4-fluoro-1-propyl-3,4-dihydro-1H-isochromene?
1-[(1R,4R)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;4-fluoro-1-propyl-3,4-dihydro-1H-isochromene has a molecular weight of 584.72 g/mol, XLogP of 7.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4R)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;4-fluoro-1-propyl-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 158788827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).