(1R,2R,5R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenyl-3-azabicyclo[3.1.0]hexan-1-amine

C24H27F3N2O2 — CID 69336534

IUPAC(1R,2R,5R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenyl-3-azabicyclo[3.1.0]hexan-1-amine
SMILESCOc1cc2c(cc1CN[C@]13C[C@@H]1CN[C@@H]3c1ccccc1)C(C)(C(F)(F)F)OCC2
InChIInChI=1S/C24H27F3N2O2/c1-22(24(25,26)27)19-10-17(20(30-2)11-16(19)8-9-31-22)13-29-23-12-18(23)14-28-21(23)15-6-4-3-5-7-15/h3-7,10-11,18,21,28-29H,8-9,12-14H2,1-2H3/t18-,21-,22?,23-/m1/s1
InChIKeyDJPYNMDOSQHYLN-GQIPGKANSA-N
MW432.49 g/mol
LogP4.24
Rot. Bonds5

About (1R,2R,5R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenyl-3-azabicyclo[3.1.0]hexan-1-amine

(1R,2R,5R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenyl-3-azabicyclo[3.1.0]hexan-1-amine (PubChem CID 69336534) has the molecular formula C24H27F3N2O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is (1R,2R,5R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenyl-3-azabicyclo[3.1.0]hexan-1-amine.

Molecular Properties

Compound Name(1R,2R,5R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenyl-3-azabicyclo[3.1.0]hexan-1-amine
PubChem CID69336534
Molecular FormulaC24H27F3N2O2
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC Name(1R,2R,5R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenyl-3-azabicyclo[3.1.0]hexan-1-amine
SMILESCOc1cc2c(cc1CN[C@]13C[C@@H]1CN[C@@H]3c1ccccc1)C(C)(C(F)(F)F)OCC2
InChIInChI=1S/C24H27F3N2O2/c1-22(24(25,26)27)19-10-17(20(30-2)11-16(19)8-9-31-22)13-29-23-12-18(23)14-28-21(23)15-6-4-3-5-7-15/h3-7,10-11,18,21,28-29H,8-9,12-14H2,1-2H3/t18-,21-,22?,23-/m1/s1
InChIKeyDJPYNMDOSQHYLN-GQIPGKANSA-N
XLogP4.24
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2R,5R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenyl-3-azabicyclo[3.1.0]hexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenyl-3-azabicyclo[3.1.0]hexan-1-amine?
The IUPAC name of (1R,2R,5R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenyl-3-azabicyclo[3.1.0]hexan-1-amine (CID 69336534) is (1R,2R,5R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenyl-3-azabicyclo[3.1.0]hexan-1-amine.
What is the SMILES notation for (1R,2R,5R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenyl-3-azabicyclo[3.1.0]hexan-1-amine?
The canonical SMILES for (1R,2R,5R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenyl-3-azabicyclo[3.1.0]hexan-1-amine is COc1cc2c(cc1CN[C@]13C[C@@H]1CN[C@@H]3c1ccccc1)C(C)(C(F)(F)F)OCC2.
What is the InChIKey of (1R,2R,5R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenyl-3-azabicyclo[3.1.0]hexan-1-amine?
The InChIKey is DJPYNMDOSQHYLN-GQIPGKANSA-N. The full InChI is InChI=1S/C24H27F3N2O2/c1-22(24(25,26)27)19-10-17(20(30-2)11-16(19)8-9-31-22)13-29-23-12-18(23)14-28-21(23)15-6-4-3-5-7-15/h3-7,10-11,18,21,28-29H,8-9,12-14H2,1-2H3/t18-,21-,22?,23-/m1/s1.
What are the key properties of (1R,2R,5R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenyl-3-azabicyclo[3.1.0]hexan-1-amine?
(1R,2R,5R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenyl-3-azabicyclo[3.1.0]hexan-1-amine has a molecular weight of 432.49 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenyl-3-azabicyclo[3.1.0]hexan-1-amine is sourced from PubChem (CID 69336534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).