1-[(3S,4S)-4-(3-fluoro-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine

C18H20FNO2 — CID 24969452

IUPAC1-[(3S,4S)-4-(3-fluoro-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine
SMILESCNC[C@@H]1OCc2ccccc2[C@@H]1Oc1cccc(F)c1C
InChIInChI=1S/C18H20FNO2/c1-12-15(19)8-5-9-16(12)22-18-14-7-4-3-6-13(14)11-21-17(18)10-20-2/h3-9,17-18,20H,10-11H2,1-2H3/t17-,18-/m0/s1
InChIKeySQKSQRKXCFBFLF-ROUUACIJSA-N
MW301.36 g/mol
LogP3.37
Rot. Bonds4

About 1-[(3S,4S)-4-(3-fluoro-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine

1-[(3S,4S)-4-(3-fluoro-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine (PubChem CID 24969452) has the molecular formula C18H20FNO2 and a molecular weight of 301.36 g/mol. Its IUPAC name is 1-[(3S,4S)-4-(3-fluoro-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(3S,4S)-4-(3-fluoro-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine
PubChem CID24969452
Molecular FormulaC18H20FNO2
Molecular Weight301.36 g/mol
Exact Mass301.15
IUPAC Name1-[(3S,4S)-4-(3-fluoro-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine
SMILESCNC[C@@H]1OCc2ccccc2[C@@H]1Oc1cccc(F)c1C
InChIInChI=1S/C18H20FNO2/c1-12-15(19)8-5-9-16(12)22-18-14-7-4-3-6-13(14)11-21-17(18)10-20-2/h3-9,17-18,20H,10-11H2,1-2H3/t17-,18-/m0/s1
InChIKeySQKSQRKXCFBFLF-ROUUACIJSA-N
XLogP3.37
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,4S)-4-(3-fluoro-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine 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-[(3S,4S)-4-(3-fluoro-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[(3S,4S)-4-(3-fluoro-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine (CID 24969452) is 1-[(3S,4S)-4-(3-fluoro-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(3S,4S)-4-(3-fluoro-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(3S,4S)-4-(3-fluoro-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine is CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1cccc(F)c1C.
What is the InChIKey of 1-[(3S,4S)-4-(3-fluoro-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine?
The InChIKey is SQKSQRKXCFBFLF-ROUUACIJSA-N. The full InChI is InChI=1S/C18H20FNO2/c1-12-15(19)8-5-9-16(12)22-18-14-7-4-3-6-13(14)11-21-17(18)10-20-2/h3-9,17-18,20H,10-11H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-(3-fluoro-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine?
1-[(3S,4S)-4-(3-fluoro-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine has a molecular weight of 301.36 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-(3-fluoro-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine is sourced from PubChem (CID 24969452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).