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

C25H29F3N2O2 — CID 69335418

IUPAC1-[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-[[(1R,2S)-2-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]methyl]methanamine
SMILESCOc1cc2c(cc1CNC[C@@]13CC1CN[C@H]3c1ccccc1)C(C)(C(F)(F)F)OCC2
InChIInChI=1S/C25H29F3N2O2/c1-23(25(26,27)28)20-10-18(21(31-2)11-17(20)8-9-32-23)13-29-15-24-12-19(24)14-30-22(24)16-6-4-3-5-7-16/h3-7,10-11,19,22,29-30H,8-9,12-15H2,1-2H3/t19?,22-,23?,24-/m0/s1
InChIKeyLTSRHIOQOUBVCW-OPRIOESCSA-N
MW446.51 g/mol
LogP4.49
Rot. Bonds6

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

1-[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-[[(1R,2S)-2-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]methyl]methanamine (PubChem CID 69335418) has the molecular formula C25H29F3N2O2 and a molecular weight of 446.51 g/mol. Its IUPAC name is 1-[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-[[(1R,2S)-2-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-[[(1R,2S)-2-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]methyl]methanamine
PubChem CID69335418
Molecular FormulaC25H29F3N2O2
Molecular Weight446.51 g/mol
Exact Mass446.22
IUPAC Name1-[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-[[(1R,2S)-2-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]methyl]methanamine
SMILESCOc1cc2c(cc1CNC[C@@]13CC1CN[C@H]3c1ccccc1)C(C)(C(F)(F)F)OCC2
InChIInChI=1S/C25H29F3N2O2/c1-23(25(26,27)28)20-10-18(21(31-2)11-17(20)8-9-32-23)13-29-15-24-12-19(24)14-30-22(24)16-6-4-3-5-7-16/h3-7,10-11,19,22,29-30H,8-9,12-15H2,1-2H3/t19?,22-,23?,24-/m0/s1
InChIKeyLTSRHIOQOUBVCW-OPRIOESCSA-N
XLogP4.49
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-[[(1R,2S)-2-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]methyl]methanamine?
The IUPAC name of 1-[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-[[(1R,2S)-2-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]methyl]methanamine (CID 69335418) is 1-[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-[[(1R,2S)-2-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]methyl]methanamine.
What is the SMILES notation for 1-[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-[[(1R,2S)-2-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]methyl]methanamine?
The canonical SMILES for 1-[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-[[(1R,2S)-2-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]methyl]methanamine is COc1cc2c(cc1CNC[C@@]13CC1CN[C@H]3c1ccccc1)C(C)(C(F)(F)F)OCC2.
What is the InChIKey of 1-[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-[[(1R,2S)-2-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]methyl]methanamine?
The InChIKey is LTSRHIOQOUBVCW-OPRIOESCSA-N. The full InChI is InChI=1S/C25H29F3N2O2/c1-23(25(26,27)28)20-10-18(21(31-2)11-17(20)8-9-32-23)13-29-15-24-12-19(24)14-30-22(24)16-6-4-3-5-7-16/h3-7,10-11,19,22,29-30H,8-9,12-15H2,1-2H3/t19?,22-,23?,24-/m0/s1.
What are the key properties of 1-[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-[[(1R,2S)-2-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]methyl]methanamine?
1-[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-[[(1R,2S)-2-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]methyl]methanamine has a molecular weight of 446.51 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-[[(1R,2S)-2-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]methyl]methanamine is sourced from PubChem (CID 69335418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).