6-[2-[6-(3-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C21H22FN3OS — CID 19001821

IUPAC6-[2-[6-(3-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nc2sccn2c(=O)c1CCN1CC2CC(c3cccc(F)c3)C2C1
InChIInChI=1S/C21H22FN3OS/c1-13-17(20(26)25-7-8-27-21(25)23-13)5-6-24-11-15-10-18(19(15)12-24)14-3-2-4-16(22)9-14/h2-4,7-9,15,18-19H,5-6,10-12H2,1H3
InChIKeyOOBMRWXMBXOPPH-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.48
Rot. Bonds4

About 6-[2-[6-(3-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

6-[2-[6-(3-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 19001821) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is 6-[2-[6-(3-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-[2-[6-(3-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID19001821
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC Name6-[2-[6-(3-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nc2sccn2c(=O)c1CCN1CC2CC(c3cccc(F)c3)C2C1
InChIInChI=1S/C21H22FN3OS/c1-13-17(20(26)25-7-8-27-21(25)23-13)5-6-24-11-15-10-18(19(15)12-24)14-3-2-4-16(22)9-14/h2-4,7-9,15,18-19H,5-6,10-12H2,1H3
InChIKeyOOBMRWXMBXOPPH-UHFFFAOYSA-N
XLogP3.48
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-(3-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-[2-[6-(3-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 19001821) is 6-[2-[6-(3-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-[2-[6-(3-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-[2-[6-(3-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1nc2sccn2c(=O)c1CCN1CC2CC(c3cccc(F)c3)C2C1.
What is the InChIKey of 6-[2-[6-(3-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is OOBMRWXMBXOPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3OS/c1-13-17(20(26)25-7-8-27-21(25)23-13)5-6-24-11-15-10-18(19(15)12-24)14-3-2-4-16(22)9-14/h2-4,7-9,15,18-19H,5-6,10-12H2,1H3.
What are the key properties of 6-[2-[6-(3-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
6-[2-[6-(3-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 383.49 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[6-(3-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 19001821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).