5-cyclopropyl-4-[[7-(1,2,3,4-tetrahydroisoquinolin-6-yl)-7-azaspiro[3.5]nonan-2-ylidene]methyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole

C31H32F3N3O2 — CID 150324933

IUPAC5-cyclopropyl-4-[[7-(1,2,3,4-tetrahydroisoquinolin-6-yl)-7-azaspiro[3.5]nonan-2-ylidene]methyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
SMILESFC(F)(F)Oc1ccccc1-c1noc(C2CC2)c1C=C1CC2(CCN(c3ccc4c(c3)CCNC4)CC2)C1
InChIInChI=1S/C31H32F3N3O2/c32-31(33,34)38-27-4-2-1-3-25(27)28-26(29(39-36-28)21-5-6-21)15-20-17-30(18-20)10-13-37(14-11-30)24-8-7-23-19-35-12-9-22(23)16-24/h1-4,7-8,15-16,21,35H,5-6,9-14,17-19H2
InChIKeyGOKQUYLWCYSPCY-UHFFFAOYSA-N
MW535.61 g/mol
LogP7.23
Rot. Bonds5

About 5-cyclopropyl-4-[[7-(1,2,3,4-tetrahydroisoquinolin-6-yl)-7-azaspiro[3.5]nonan-2-ylidene]methyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole

5-cyclopropyl-4-[[7-(1,2,3,4-tetrahydroisoquinolin-6-yl)-7-azaspiro[3.5]nonan-2-ylidene]methyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole (PubChem CID 150324933) has the molecular formula C31H32F3N3O2 and a molecular weight of 535.61 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[7-(1,2,3,4-tetrahydroisoquinolin-6-yl)-7-azaspiro[3.5]nonan-2-ylidene]methyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-cyclopropyl-4-[[7-(1,2,3,4-tetrahydroisoquinolin-6-yl)-7-azaspiro[3.5]nonan-2-ylidene]methyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
PubChem CID150324933
Molecular FormulaC31H32F3N3O2
Molecular Weight535.61 g/mol
Exact Mass535.24
IUPAC Name5-cyclopropyl-4-[[7-(1,2,3,4-tetrahydroisoquinolin-6-yl)-7-azaspiro[3.5]nonan-2-ylidene]methyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
SMILESFC(F)(F)Oc1ccccc1-c1noc(C2CC2)c1C=C1CC2(CCN(c3ccc4c(c3)CCNC4)CC2)C1
InChIInChI=1S/C31H32F3N3O2/c32-31(33,34)38-27-4-2-1-3-25(27)28-26(29(39-36-28)21-5-6-21)15-20-17-30(18-20)10-13-37(14-11-30)24-8-7-23-19-35-12-9-22(23)16-24/h1-4,7-8,15-16,21,35H,5-6,9-14,17-19H2
InChIKeyGOKQUYLWCYSPCY-UHFFFAOYSA-N
XLogP7.23
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[7-(1,2,3,4-tetrahydroisoquinolin-6-yl)-7-azaspiro[3.5]nonan-2-ylidene]methyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole?
The IUPAC name of 5-cyclopropyl-4-[[7-(1,2,3,4-tetrahydroisoquinolin-6-yl)-7-azaspiro[3.5]nonan-2-ylidene]methyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole (CID 150324933) is 5-cyclopropyl-4-[[7-(1,2,3,4-tetrahydroisoquinolin-6-yl)-7-azaspiro[3.5]nonan-2-ylidene]methyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole.
What is the SMILES notation for 5-cyclopropyl-4-[[7-(1,2,3,4-tetrahydroisoquinolin-6-yl)-7-azaspiro[3.5]nonan-2-ylidene]methyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole?
The canonical SMILES for 5-cyclopropyl-4-[[7-(1,2,3,4-tetrahydroisoquinolin-6-yl)-7-azaspiro[3.5]nonan-2-ylidene]methyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole is FC(F)(F)Oc1ccccc1-c1noc(C2CC2)c1C=C1CC2(CCN(c3ccc4c(c3)CCNC4)CC2)C1.
What is the InChIKey of 5-cyclopropyl-4-[[7-(1,2,3,4-tetrahydroisoquinolin-6-yl)-7-azaspiro[3.5]nonan-2-ylidene]methyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole?
The InChIKey is GOKQUYLWCYSPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O2/c32-31(33,34)38-27-4-2-1-3-25(27)28-26(29(39-36-28)21-5-6-21)15-20-17-30(18-20)10-13-37(14-11-30)24-8-7-23-19-35-12-9-22(23)16-24/h1-4,7-8,15-16,21,35H,5-6,9-14,17-19H2.
What are the key properties of 5-cyclopropyl-4-[[7-(1,2,3,4-tetrahydroisoquinolin-6-yl)-7-azaspiro[3.5]nonan-2-ylidene]methyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole?
5-cyclopropyl-4-[[7-(1,2,3,4-tetrahydroisoquinolin-6-yl)-7-azaspiro[3.5]nonan-2-ylidene]methyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole has a molecular weight of 535.61 g/mol, XLogP of 7.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[7-(1,2,3,4-tetrahydroisoquinolin-6-yl)-7-azaspiro[3.5]nonan-2-ylidene]methyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole is sourced from PubChem (CID 150324933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).