[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;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

C42H52F4N4O4 — CID 167655770

IUPAC[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;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
SMILESCNC[C@@H]1OCCc2cccc(F)c21.CNC[C@H]1OCCc2cccc(F)c21.NC[C@@H]1OCCc2cccc(F)c21.NC[C@H]1OCCc2cccc(F)c21
InChIInChI=1S/2C11H14FNO.2C10H12FNO/c2*1-13-7-10-11-8(5-6-14-10)3-2-4-9(11)12;2*11-8-3-1-2-7-4-5-13-9(6-12)10(7)8/h2*2-4,10,13H,5-7H2,1H3;2*1-3,9H,4-6,12H2/t2*10-;2*9-/m1010/s1
InChIKeyRFUJPAIUBOAWAN-SPGGECPFSA-N
MW752.89 g/mol
LogP6.11
Rot. Bonds6

About [(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;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

[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;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 (PubChem CID 167655770) has the molecular formula C42H52F4N4O4 and a molecular weight of 752.89 g/mol. Its IUPAC name is [(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;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.

Molecular Properties

Compound Name[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;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
PubChem CID167655770
Molecular FormulaC42H52F4N4O4
Molecular Weight752.89 g/mol
Exact Mass752.39
IUPAC Name[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;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
SMILESCNC[C@@H]1OCCc2cccc(F)c21.CNC[C@H]1OCCc2cccc(F)c21.NC[C@@H]1OCCc2cccc(F)c21.NC[C@H]1OCCc2cccc(F)c21
InChIInChI=1S/2C11H14FNO.2C10H12FNO/c2*1-13-7-10-11-8(5-6-14-10)3-2-4-9(11)12;2*11-8-3-1-2-7-4-5-13-9(6-12)10(7)8/h2*2-4,10,13H,5-7H2,1H3;2*1-3,9H,4-6,12H2/t2*10-;2*9-/m1010/s1
InChIKeyRFUJPAIUBOAWAN-SPGGECPFSA-N
XLogP6.11
TPSA113.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.89
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;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?
The IUPAC name of [(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;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 (CID 167655770) is [(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;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.
What is the SMILES notation for [(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;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?
The canonical SMILES for [(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;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 is CNC[C@@H]1OCCc2cccc(F)c21.CNC[C@H]1OCCc2cccc(F)c21.NC[C@@H]1OCCc2cccc(F)c21.NC[C@H]1OCCc2cccc(F)c21.
What is the InChIKey of [(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;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?
The InChIKey is RFUJPAIUBOAWAN-SPGGECPFSA-N. The full InChI is InChI=1S/2C11H14FNO.2C10H12FNO/c2*1-13-7-10-11-8(5-6-14-10)3-2-4-9(11)12;2*11-8-3-1-2-7-4-5-13-9(6-12)10(7)8/h2*2-4,10,13H,5-7H2,1H3;2*1-3,9H,4-6,12H2/t2*10-;2*9-/m1010/s1.
What are the key properties of [(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;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?
[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;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 has a molecular weight of 752.89 g/mol, XLogP of 6.11, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methanamine;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 is sourced from PubChem (CID 167655770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).