12,12-difluoro-6-propan-2-yl-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one

C11H13F2N5O — CID 137014210

IUPAC12,12-difluoro-6-propan-2-yl-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one
SMILESCC(C)c1ncc2c(=O)n3c(nn12)NCC(F)(F)C3
InChIInChI=1S/C11H13F2N5O/c1-6(2)8-14-3-7-9(19)17-5-11(12,13)4-15-10(17)16-18(7)8/h3,6H,4-5H2,1-2H3,(H,15,16)
InChIKeyYLIUBJVDDMASBI-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.08
Rot. Bonds1

About 12,12-difluoro-6-propan-2-yl-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one

12,12-difluoro-6-propan-2-yl-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one (PubChem CID 137014210) has the molecular formula C11H13F2N5O and a molecular weight of 269.25 g/mol. Its IUPAC name is 12,12-difluoro-6-propan-2-yl-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one.

Molecular Properties

Compound Name12,12-difluoro-6-propan-2-yl-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one
PubChem CID137014210
Molecular FormulaC11H13F2N5O
Molecular Weight269.25 g/mol
Exact Mass269.11
IUPAC Name12,12-difluoro-6-propan-2-yl-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one
SMILESCC(C)c1ncc2c(=O)n3c(nn12)NCC(F)(F)C3
InChIInChI=1S/C11H13F2N5O/c1-6(2)8-14-3-7-9(19)17-5-11(12,13)4-15-10(17)16-18(7)8/h3,6H,4-5H2,1-2H3,(H,15,16)
InChIKeyYLIUBJVDDMASBI-UHFFFAOYSA-N
XLogP1.08
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12,12-difluoro-6-propan-2-yl-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one?
The IUPAC name of 12,12-difluoro-6-propan-2-yl-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one (CID 137014210) is 12,12-difluoro-6-propan-2-yl-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one.
What is the SMILES notation for 12,12-difluoro-6-propan-2-yl-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one?
The canonical SMILES for 12,12-difluoro-6-propan-2-yl-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one is CC(C)c1ncc2c(=O)n3c(nn12)NCC(F)(F)C3.
What is the InChIKey of 12,12-difluoro-6-propan-2-yl-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one?
The InChIKey is YLIUBJVDDMASBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N5O/c1-6(2)8-14-3-7-9(19)17-5-11(12,13)4-15-10(17)16-18(7)8/h3,6H,4-5H2,1-2H3,(H,15,16).
What are the key properties of 12,12-difluoro-6-propan-2-yl-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one?
12,12-difluoro-6-propan-2-yl-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one has a molecular weight of 269.25 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-difluoro-6-propan-2-yl-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one is sourced from PubChem (CID 137014210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).