1-[(1R,3R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-3-yl]-N-[[(1R)-4,4,8-trifluoro-1,3-dihydroisochromen-1-yl]methyl]methanamine

C22H24F4N2O2 — CID 165409766

IUPAC1-[(1R,3R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-3-yl]-N-[[(1R)-4,4,8-trifluoro-1,3-dihydroisochromen-1-yl]methyl]methanamine
SMILESCNC[C@@H]1O[C@@H](CNC[C@@H]2OCC(F)(F)c3cccc(F)c32)Cc2cccc(F)c21
InChIInChI=1S/C22H24F4N2O2/c1-27-10-19-20-13(4-2-6-16(20)23)8-14(30-19)9-28-11-18-21-15(5-3-7-17(21)24)22(25,26)12-29-18/h2-7,14,18-19,27-28H,8-12H2,1H3/t14-,18+,19+/m1/s1
InChIKeyBGCGYQUHIROCPY-CCKFTAQKSA-N
MW424.44 g/mol
LogP3.62
Rot. Bonds6

About 1-[(1R,3R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-3-yl]-N-[[(1R)-4,4,8-trifluoro-1,3-dihydroisochromen-1-yl]methyl]methanamine

1-[(1R,3R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-3-yl]-N-[[(1R)-4,4,8-trifluoro-1,3-dihydroisochromen-1-yl]methyl]methanamine (PubChem CID 165409766) has the molecular formula C22H24F4N2O2 and a molecular weight of 424.44 g/mol. Its IUPAC name is 1-[(1R,3R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-3-yl]-N-[[(1R)-4,4,8-trifluoro-1,3-dihydroisochromen-1-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[(1R,3R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-3-yl]-N-[[(1R)-4,4,8-trifluoro-1,3-dihydroisochromen-1-yl]methyl]methanamine
PubChem CID165409766
Molecular FormulaC22H24F4N2O2
Molecular Weight424.44 g/mol
Exact Mass424.18
IUPAC Name1-[(1R,3R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-3-yl]-N-[[(1R)-4,4,8-trifluoro-1,3-dihydroisochromen-1-yl]methyl]methanamine
SMILESCNC[C@@H]1O[C@@H](CNC[C@@H]2OCC(F)(F)c3cccc(F)c32)Cc2cccc(F)c21
InChIInChI=1S/C22H24F4N2O2/c1-27-10-19-20-13(4-2-6-16(20)23)8-14(30-19)9-28-11-18-21-15(5-3-7-17(21)24)22(25,26)12-29-18/h2-7,14,18-19,27-28H,8-12H2,1H3/t14-,18+,19+/m1/s1
InChIKeyBGCGYQUHIROCPY-CCKFTAQKSA-N
XLogP3.62
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1R,3R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-3-yl]-N-[[(1R)-4,4,8-trifluoro-1,3-dihydroisochromen-1-yl]methyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-3-yl]-N-[[(1R)-4,4,8-trifluoro-1,3-dihydroisochromen-1-yl]methyl]methanamine?
The IUPAC name of 1-[(1R,3R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-3-yl]-N-[[(1R)-4,4,8-trifluoro-1,3-dihydroisochromen-1-yl]methyl]methanamine (CID 165409766) is 1-[(1R,3R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-3-yl]-N-[[(1R)-4,4,8-trifluoro-1,3-dihydroisochromen-1-yl]methyl]methanamine.
What is the SMILES notation for 1-[(1R,3R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-3-yl]-N-[[(1R)-4,4,8-trifluoro-1,3-dihydroisochromen-1-yl]methyl]methanamine?
The canonical SMILES for 1-[(1R,3R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-3-yl]-N-[[(1R)-4,4,8-trifluoro-1,3-dihydroisochromen-1-yl]methyl]methanamine is CNC[C@@H]1O[C@@H](CNC[C@@H]2OCC(F)(F)c3cccc(F)c32)Cc2cccc(F)c21.
What is the InChIKey of 1-[(1R,3R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-3-yl]-N-[[(1R)-4,4,8-trifluoro-1,3-dihydroisochromen-1-yl]methyl]methanamine?
The InChIKey is BGCGYQUHIROCPY-CCKFTAQKSA-N. The full InChI is InChI=1S/C22H24F4N2O2/c1-27-10-19-20-13(4-2-6-16(20)23)8-14(30-19)9-28-11-18-21-15(5-3-7-17(21)24)22(25,26)12-29-18/h2-7,14,18-19,27-28H,8-12H2,1H3/t14-,18+,19+/m1/s1.
What are the key properties of 1-[(1R,3R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-3-yl]-N-[[(1R)-4,4,8-trifluoro-1,3-dihydroisochromen-1-yl]methyl]methanamine?
1-[(1R,3R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-3-yl]-N-[[(1R)-4,4,8-trifluoro-1,3-dihydroisochromen-1-yl]methyl]methanamine has a molecular weight of 424.44 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R)-8-fluoro-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-3-yl]-N-[[(1R)-4,4,8-trifluoro-1,3-dihydroisochromen-1-yl]methyl]methanamine is sourced from PubChem (CID 165409766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).