(1R,4R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4R)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol;(1R,4S)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol

C46H58F4N2O8 — CID 158481919

IUPAC(1R,4R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4R)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol;(1R,4S)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol
SMILESCCC[C@@H]1OC[C@H](O)c2cccc(F)c21.CCC[C@H]1OC[C@@H](O)c2cccc(F)c21.CNC[C@@H]1OC[C@H](O)c2cccc(F)c21.CNC[C@H]1OC[C@@H](O)c2cccc(F)c21
InChIInChI=1S/2C12H15FO2.2C11H14FNO2/c2*1-2-4-11-12-8(10(14)7-15-11)5-3-6-9(12)13;2*1-13-5-10-11-7(9(14)6-15-10)3-2-4-8(11)12/h2*3,5-6,10-11,14H,2,4,7H2,1H3;2*2-4,9-10,13-14H,5-6H2,1H3/t2*10-,11-;2*9-,10-/m1010/s1
InChIKeyHHPSCSPCTUFPNV-PAWDJXOUSA-N
MW842.97 g/mol
LogP7.76
Rot. Bonds8

About (1R,4R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4R)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol;(1R,4S)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol

(1R,4R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4R)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol;(1R,4S)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol (PubChem CID 158481919) has the molecular formula C46H58F4N2O8 and a molecular weight of 842.97 g/mol. Its IUPAC name is (1R,4R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4R)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol;(1R,4S)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol.

Molecular Properties

Compound Name(1R,4R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4R)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol;(1R,4S)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol
PubChem CID158481919
Molecular FormulaC46H58F4N2O8
Molecular Weight842.97 g/mol
Exact Mass842.41
IUPAC Name(1R,4R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4R)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol;(1R,4S)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol
SMILESCCC[C@@H]1OC[C@H](O)c2cccc(F)c21.CCC[C@H]1OC[C@@H](O)c2cccc(F)c21.CNC[C@@H]1OC[C@H](O)c2cccc(F)c21.CNC[C@H]1OC[C@@H](O)c2cccc(F)c21
InChIInChI=1S/2C12H15FO2.2C11H14FNO2/c2*1-2-4-11-12-8(10(14)7-15-11)5-3-6-9(12)13;2*1-13-5-10-11-7(9(14)6-15-10)3-2-4-8(11)12/h2*3,5-6,10-11,14H,2,4,7H2,1H3;2*2-4,9-10,13-14H,5-6H2,1H3/t2*10-,11-;2*9-,10-/m1010/s1
InChIKeyHHPSCSPCTUFPNV-PAWDJXOUSA-N
XLogP7.76
TPSA141.90 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.97
LogP ≤ 57.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (1R,4R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4R)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol;(1R,4S)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4R)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol;(1R,4S)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol?
The IUPAC name of (1R,4R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4R)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol;(1R,4S)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol (CID 158481919) is (1R,4R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4R)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol;(1R,4S)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol.
What is the SMILES notation for (1R,4R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4R)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol;(1R,4S)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol?
The canonical SMILES for (1R,4R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4R)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol;(1R,4S)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol is CCC[C@@H]1OC[C@H](O)c2cccc(F)c21.CCC[C@H]1OC[C@@H](O)c2cccc(F)c21.CNC[C@@H]1OC[C@H](O)c2cccc(F)c21.CNC[C@H]1OC[C@@H](O)c2cccc(F)c21.
What is the InChIKey of (1R,4R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4R)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol;(1R,4S)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol?
The InChIKey is HHPSCSPCTUFPNV-PAWDJXOUSA-N. The full InChI is InChI=1S/2C12H15FO2.2C11H14FNO2/c2*1-2-4-11-12-8(10(14)7-15-11)5-3-6-9(12)13;2*1-13-5-10-11-7(9(14)6-15-10)3-2-4-8(11)12/h2*3,5-6,10-11,14H,2,4,7H2,1H3;2*2-4,9-10,13-14H,5-6H2,1H3/t2*10-,11-;2*9-,10-/m1010/s1.
What are the key properties of (1R,4R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4R)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol;(1R,4S)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol?
(1R,4R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4R)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol;(1R,4S)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol has a molecular weight of 842.97 g/mol, XLogP of 7.76, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4S)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-4-ol;(1S,4R)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol;(1R,4S)-8-fluoro-1-propyl-3,4-dihydro-1H-isochromen-4-ol is sourced from PubChem (CID 158481919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).