1-(4,4a-dihydroisoquinolin-1-yl)-2,2,2-trifluoro-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol

C27H23F3N2O — CID 162582595

IUPAC1-(4,4a-dihydroisoquinolin-1-yl)-2,2,2-trifluoro-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol
SMILESOC(C1=C2C=CC=CC2CC=N1)(c1ccc2c(c1)C=NC(c1ccccc1)CC2)C(F)(F)F
InChIInChI=1S/C27H23F3N2O/c28-27(29,30)26(33,25-23-9-5-4-6-19(23)14-15-31-25)22-12-10-18-11-13-24(32-17-21(18)16-22)20-7-2-1-3-8-20/h1-10,12,15-17,19,24,33H,11,13-14H2
InChIKeyMEGXYJOLJUSUBD-UHFFFAOYSA-N
MW448.49 g/mol
LogP6.01
Rot. Bonds3

About 1-(4,4a-dihydroisoquinolin-1-yl)-2,2,2-trifluoro-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol

1-(4,4a-dihydroisoquinolin-1-yl)-2,2,2-trifluoro-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol (PubChem CID 162582595) has the molecular formula C27H23F3N2O and a molecular weight of 448.49 g/mol. Its IUPAC name is 1-(4,4a-dihydroisoquinolin-1-yl)-2,2,2-trifluoro-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol.

Molecular Properties

Compound Name1-(4,4a-dihydroisoquinolin-1-yl)-2,2,2-trifluoro-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol
PubChem CID162582595
Molecular FormulaC27H23F3N2O
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC Name1-(4,4a-dihydroisoquinolin-1-yl)-2,2,2-trifluoro-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol
SMILESOC(C1=C2C=CC=CC2CC=N1)(c1ccc2c(c1)C=NC(c1ccccc1)CC2)C(F)(F)F
InChIInChI=1S/C27H23F3N2O/c28-27(29,30)26(33,25-23-9-5-4-6-19(23)14-15-31-25)22-12-10-18-11-13-24(32-17-21(18)16-22)20-7-2-1-3-8-20/h1-10,12,15-17,19,24,33H,11,13-14H2
InChIKeyMEGXYJOLJUSUBD-UHFFFAOYSA-N
XLogP6.01
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4a-dihydroisoquinolin-1-yl)-2,2,2-trifluoro-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol?
The IUPAC name of 1-(4,4a-dihydroisoquinolin-1-yl)-2,2,2-trifluoro-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol (CID 162582595) is 1-(4,4a-dihydroisoquinolin-1-yl)-2,2,2-trifluoro-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol.
What is the SMILES notation for 1-(4,4a-dihydroisoquinolin-1-yl)-2,2,2-trifluoro-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol?
The canonical SMILES for 1-(4,4a-dihydroisoquinolin-1-yl)-2,2,2-trifluoro-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol is OC(C1=C2C=CC=CC2CC=N1)(c1ccc2c(c1)C=NC(c1ccccc1)CC2)C(F)(F)F.
What is the InChIKey of 1-(4,4a-dihydroisoquinolin-1-yl)-2,2,2-trifluoro-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol?
The InChIKey is MEGXYJOLJUSUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O/c28-27(29,30)26(33,25-23-9-5-4-6-19(23)14-15-31-25)22-12-10-18-11-13-24(32-17-21(18)16-22)20-7-2-1-3-8-20/h1-10,12,15-17,19,24,33H,11,13-14H2.
What are the key properties of 1-(4,4a-dihydroisoquinolin-1-yl)-2,2,2-trifluoro-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol?
1-(4,4a-dihydroisoquinolin-1-yl)-2,2,2-trifluoro-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol has a molecular weight of 448.49 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4a-dihydroisoquinolin-1-yl)-2,2,2-trifluoro-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol is sourced from PubChem (CID 162582595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).