2-(2',5-difluoro-2'-methylspiro[bicyclo[3.1.1]heptane-3,4'-pyrrolidine]-1-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole

C23H30F2N2O — CID 166688236

IUPAC2-(2',5-difluoro-2'-methylspiro[bicyclo[3.1.1]heptane-3,4'-pyrrolidine]-1-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole
SMILESCC(C)C1(C)C=Cc2nc(C34CC(F)(CC5(CNC(C)(F)C5)C3)C4)oc2C=C1
InChIInChI=1S/C23H30F2N2O/c1-15(2)19(3)7-5-16-17(6-8-19)28-18(27-16)22-10-21(9-20(4,24)26-14-21)11-23(25,12-22)13-22/h5-8,15,26H,9-14H2,1-4H3
InChIKeyFKHDQSMKLWVOSG-UHFFFAOYSA-N
MW388.50 g/mol
LogP5.58
Rot. Bonds2

About 2-(2',5-difluoro-2'-methylspiro[bicyclo[3.1.1]heptane-3,4'-pyrrolidine]-1-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole

2-(2',5-difluoro-2'-methylspiro[bicyclo[3.1.1]heptane-3,4'-pyrrolidine]-1-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole (PubChem CID 166688236) has the molecular formula C23H30F2N2O and a molecular weight of 388.50 g/mol. Its IUPAC name is 2-(2',5-difluoro-2'-methylspiro[bicyclo[3.1.1]heptane-3,4'-pyrrolidine]-1-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole.

Molecular Properties

Compound Name2-(2',5-difluoro-2'-methylspiro[bicyclo[3.1.1]heptane-3,4'-pyrrolidine]-1-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole
PubChem CID166688236
Molecular FormulaC23H30F2N2O
Molecular Weight388.50 g/mol
Exact Mass388.23
IUPAC Name2-(2',5-difluoro-2'-methylspiro[bicyclo[3.1.1]heptane-3,4'-pyrrolidine]-1-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole
SMILESCC(C)C1(C)C=Cc2nc(C34CC(F)(CC5(CNC(C)(F)C5)C3)C4)oc2C=C1
InChIInChI=1S/C23H30F2N2O/c1-15(2)19(3)7-5-16-17(6-8-19)28-18(27-16)22-10-21(9-20(4,24)26-14-21)11-23(25,12-22)13-22/h5-8,15,26H,9-14H2,1-4H3
InChIKeyFKHDQSMKLWVOSG-UHFFFAOYSA-N
XLogP5.58
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.50
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2',5-difluoro-2'-methylspiro[bicyclo[3.1.1]heptane-3,4'-pyrrolidine]-1-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole?
The IUPAC name of 2-(2',5-difluoro-2'-methylspiro[bicyclo[3.1.1]heptane-3,4'-pyrrolidine]-1-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole (CID 166688236) is 2-(2',5-difluoro-2'-methylspiro[bicyclo[3.1.1]heptane-3,4'-pyrrolidine]-1-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole.
What is the SMILES notation for 2-(2',5-difluoro-2'-methylspiro[bicyclo[3.1.1]heptane-3,4'-pyrrolidine]-1-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole?
The canonical SMILES for 2-(2',5-difluoro-2'-methylspiro[bicyclo[3.1.1]heptane-3,4'-pyrrolidine]-1-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole is CC(C)C1(C)C=Cc2nc(C34CC(F)(CC5(CNC(C)(F)C5)C3)C4)oc2C=C1.
What is the InChIKey of 2-(2',5-difluoro-2'-methylspiro[bicyclo[3.1.1]heptane-3,4'-pyrrolidine]-1-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole?
The InChIKey is FKHDQSMKLWVOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N2O/c1-15(2)19(3)7-5-16-17(6-8-19)28-18(27-16)22-10-21(9-20(4,24)26-14-21)11-23(25,12-22)13-22/h5-8,15,26H,9-14H2,1-4H3.
What are the key properties of 2-(2',5-difluoro-2'-methylspiro[bicyclo[3.1.1]heptane-3,4'-pyrrolidine]-1-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole?
2-(2',5-difluoro-2'-methylspiro[bicyclo[3.1.1]heptane-3,4'-pyrrolidine]-1-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole has a molecular weight of 388.50 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2',5-difluoro-2'-methylspiro[bicyclo[3.1.1]heptane-3,4'-pyrrolidine]-1-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole is sourced from PubChem (CID 166688236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).