1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;8-fluoro-1-propyl-3,4-dihydro-1H-isochromene

C34H43F3N2O3 — CID 159271455

IUPAC1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;8-fluoro-1-propyl-3,4-dihydro-1H-isochromene
SMILESCCCC1OCCc2cccc(F)c21.CNC[C@@H]1OCCc2cccc(F)c21.CNC[C@H]1OCCc2cccc(F)c21
InChIInChI=1S/C12H15FO.2C11H14FNO/c1-2-4-11-12-9(7-8-14-11)5-3-6-10(12)13;2*1-13-7-10-11-8(5-6-14-10)3-2-4-9(11)12/h3,5-6,11H,2,4,7-8H2,1H3;2*2-4,10,13H,5-7H2,1H3/t;2*10-/m.10/s1
InChIKeyKXTPHNVOZQQLBY-SCRBEDTGSA-N
MW584.72 g/mol
LogP6.56
Rot. Bonds6

About 1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;8-fluoro-1-propyl-3,4-dihydro-1H-isochromene

1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;8-fluoro-1-propyl-3,4-dihydro-1H-isochromene (PubChem CID 159271455) has the molecular formula C34H43F3N2O3 and a molecular weight of 584.72 g/mol. Its IUPAC name is 1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;8-fluoro-1-propyl-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;8-fluoro-1-propyl-3,4-dihydro-1H-isochromene
PubChem CID159271455
Molecular FormulaC34H43F3N2O3
Molecular Weight584.72 g/mol
Exact Mass584.32
IUPAC Name1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;8-fluoro-1-propyl-3,4-dihydro-1H-isochromene
SMILESCCCC1OCCc2cccc(F)c21.CNC[C@@H]1OCCc2cccc(F)c21.CNC[C@H]1OCCc2cccc(F)c21
InChIInChI=1S/C12H15FO.2C11H14FNO/c1-2-4-11-12-9(7-8-14-11)5-3-6-10(12)13;2*1-13-7-10-11-8(5-6-14-10)3-2-4-9(11)12/h3,5-6,11H,2,4,7-8H2,1H3;2*2-4,10,13H,5-7H2,1H3/t;2*10-/m.10/s1
InChIKeyKXTPHNVOZQQLBY-SCRBEDTGSA-N
XLogP6.56
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 ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;8-fluoro-1-propyl-3,4-dihydro-1H-isochromene?
The IUPAC name of 1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;8-fluoro-1-propyl-3,4-dihydro-1H-isochromene (CID 159271455) is 1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;8-fluoro-1-propyl-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;8-fluoro-1-propyl-3,4-dihydro-1H-isochromene?
The canonical SMILES for 1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;8-fluoro-1-propyl-3,4-dihydro-1H-isochromene is CCCC1OCCc2cccc(F)c21.CNC[C@@H]1OCCc2cccc(F)c21.CNC[C@H]1OCCc2cccc(F)c21.
What is the InChIKey of 1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;8-fluoro-1-propyl-3,4-dihydro-1H-isochromene?
The InChIKey is KXTPHNVOZQQLBY-SCRBEDTGSA-N. The full InChI is InChI=1S/C12H15FO.2C11H14FNO/c1-2-4-11-12-9(7-8-14-11)5-3-6-10(12)13;2*1-13-7-10-11-8(5-6-14-10)3-2-4-9(11)12/h3,5-6,11H,2,4,7-8H2,1H3;2*2-4,10,13H,5-7H2,1H3/t;2*10-/m.10/s1.
What are the key properties of 1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;8-fluoro-1-propyl-3,4-dihydro-1H-isochromene?
1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;8-fluoro-1-propyl-3,4-dihydro-1H-isochromene has a molecular weight of 584.72 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;8-fluoro-1-propyl-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 159271455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).