2-(1',5'-difluorospiro[azetidine-3,2'-bicyclo[3.1.1]heptane]-6'-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole

C21H26F2N2O — CID 163833452

IUPAC2-(1',5'-difluorospiro[azetidine-3,2'-bicyclo[3.1.1]heptane]-6'-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole
SMILESCC(C)C1(C)C=Cc2nc(C3C4(F)CCC5(CNC5)C3(F)C4)oc2C=C1
InChIInChI=1S/C21H26F2N2O/c1-13(2)18(3)6-4-14-15(5-7-18)26-17(25-14)16-20(22)9-8-19(11-24-12-19)21(16,23)10-20/h4-7,13,16,24H,8-12H2,1-3H3
InChIKeyOFRGJUNARCEDTG-UHFFFAOYSA-N
MW360.45 g/mol
LogP4.66
Rot. Bonds2

About 2-(1',5'-difluorospiro[azetidine-3,2'-bicyclo[3.1.1]heptane]-6'-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole

2-(1',5'-difluorospiro[azetidine-3,2'-bicyclo[3.1.1]heptane]-6'-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole (PubChem CID 163833452) has the molecular formula C21H26F2N2O and a molecular weight of 360.45 g/mol. Its IUPAC name is 2-(1',5'-difluorospiro[azetidine-3,2'-bicyclo[3.1.1]heptane]-6'-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole.

Molecular Properties

Compound Name2-(1',5'-difluorospiro[azetidine-3,2'-bicyclo[3.1.1]heptane]-6'-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole
PubChem CID163833452
Molecular FormulaC21H26F2N2O
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name2-(1',5'-difluorospiro[azetidine-3,2'-bicyclo[3.1.1]heptane]-6'-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole
SMILESCC(C)C1(C)C=Cc2nc(C3C4(F)CCC5(CNC5)C3(F)C4)oc2C=C1
InChIInChI=1S/C21H26F2N2O/c1-13(2)18(3)6-4-14-15(5-7-18)26-17(25-14)16-20(22)9-8-19(11-24-12-19)21(16,23)10-20/h4-7,13,16,24H,8-12H2,1-3H3
InChIKeyOFRGJUNARCEDTG-UHFFFAOYSA-N
XLogP4.66
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1',5'-difluorospiro[azetidine-3,2'-bicyclo[3.1.1]heptane]-6'-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1',5'-difluorospiro[azetidine-3,2'-bicyclo[3.1.1]heptane]-6'-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole?
The IUPAC name of 2-(1',5'-difluorospiro[azetidine-3,2'-bicyclo[3.1.1]heptane]-6'-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole (CID 163833452) is 2-(1',5'-difluorospiro[azetidine-3,2'-bicyclo[3.1.1]heptane]-6'-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole.
What is the SMILES notation for 2-(1',5'-difluorospiro[azetidine-3,2'-bicyclo[3.1.1]heptane]-6'-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole?
The canonical SMILES for 2-(1',5'-difluorospiro[azetidine-3,2'-bicyclo[3.1.1]heptane]-6'-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole is CC(C)C1(C)C=Cc2nc(C3C4(F)CCC5(CNC5)C3(F)C4)oc2C=C1.
What is the InChIKey of 2-(1',5'-difluorospiro[azetidine-3,2'-bicyclo[3.1.1]heptane]-6'-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole?
The InChIKey is OFRGJUNARCEDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2O/c1-13(2)18(3)6-4-14-15(5-7-18)26-17(25-14)16-20(22)9-8-19(11-24-12-19)21(16,23)10-20/h4-7,13,16,24H,8-12H2,1-3H3.
What are the key properties of 2-(1',5'-difluorospiro[azetidine-3,2'-bicyclo[3.1.1]heptane]-6'-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole?
2-(1',5'-difluorospiro[azetidine-3,2'-bicyclo[3.1.1]heptane]-6'-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole has a molecular weight of 360.45 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1',5'-difluorospiro[azetidine-3,2'-bicyclo[3.1.1]heptane]-6'-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole is sourced from PubChem (CID 163833452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).