3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C15H15F3N4OS — CID 133311205

IUPAC3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1C(Nc2ncnc3sc4c(c23)CCC4)CCN1CC(F)(F)F
InChIInChI=1S/C15H15F3N4OS/c16-15(17,18)6-22-5-4-9(14(22)23)21-12-11-8-2-1-3-10(8)24-13(11)20-7-19-12/h7,9H,1-6H2,(H,19,20,21)
InChIKeyPUXKHHZIFZCQCL-UHFFFAOYSA-N
MW356.37 g/mol
LogP2.76
Rot. Bonds3

About 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 133311205) has the molecular formula C15H15F3N4OS and a molecular weight of 356.37 g/mol. Its IUPAC name is 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID133311205
Molecular FormulaC15H15F3N4OS
Molecular Weight356.37 g/mol
Exact Mass356.09
IUPAC Name3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1C(Nc2ncnc3sc4c(c23)CCC4)CCN1CC(F)(F)F
InChIInChI=1S/C15H15F3N4OS/c16-15(17,18)6-22-5-4-9(14(22)23)21-12-11-8-2-1-3-10(8)24-13(11)20-7-19-12/h7,9H,1-6H2,(H,19,20,21)
InChIKeyPUXKHHZIFZCQCL-UHFFFAOYSA-N
XLogP2.76
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 133311205) is 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is O=C1C(Nc2ncnc3sc4c(c23)CCC4)CCN1CC(F)(F)F.
What is the InChIKey of 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is PUXKHHZIFZCQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4OS/c16-15(17,18)6-22-5-4-9(14(22)23)21-12-11-8-2-1-3-10(8)24-13(11)20-7-19-12/h7,9H,1-6H2,(H,19,20,21).
What are the key properties of 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 356.37 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 133311205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).