5,5-difluoro-4-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one

C9H8F2N4O — CID 163455806

IUPAC5,5-difluoro-4-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one
SMILESCC12C(=O)Nc3ncnc(c31)NCC2(F)F
InChIInChI=1S/C9H8F2N4O/c1-8-4-5(12-2-9(8,10)11)13-3-14-6(4)15-7(8)16/h3H,2H2,1H3,(H2,12,13,14,15,16)
InChIKeyBKJHOVRKYMWYTI-UHFFFAOYSA-N
MW226.19 g/mol
LogP0.75
Rot. Bonds

About 5,5-difluoro-4-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one

5,5-difluoro-4-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one (PubChem CID 163455806) has the molecular formula C9H8F2N4O and a molecular weight of 226.19 g/mol. Its IUPAC name is 5,5-difluoro-4-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one.

Molecular Properties

Compound Name5,5-difluoro-4-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one
PubChem CID163455806
Molecular FormulaC9H8F2N4O
Molecular Weight226.19 g/mol
Exact Mass226.07
IUPAC Name5,5-difluoro-4-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one
SMILESCC12C(=O)Nc3ncnc(c31)NCC2(F)F
InChIInChI=1S/C9H8F2N4O/c1-8-4-5(12-2-9(8,10)11)13-3-14-6(4)15-7(8)16/h3H,2H2,1H3,(H2,12,13,14,15,16)
InChIKeyBKJHOVRKYMWYTI-UHFFFAOYSA-N
XLogP0.75
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-4-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one?
The IUPAC name of 5,5-difluoro-4-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one (CID 163455806) is 5,5-difluoro-4-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one.
What is the SMILES notation for 5,5-difluoro-4-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one?
The canonical SMILES for 5,5-difluoro-4-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one is CC12C(=O)Nc3ncnc(c31)NCC2(F)F.
What is the InChIKey of 5,5-difluoro-4-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one?
The InChIKey is BKJHOVRKYMWYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N4O/c1-8-4-5(12-2-9(8,10)11)13-3-14-6(4)15-7(8)16/h3H,2H2,1H3,(H2,12,13,14,15,16).
What are the key properties of 5,5-difluoro-4-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one?
5,5-difluoro-4-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one has a molecular weight of 226.19 g/mol, XLogP of 0.75, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-4-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one is sourced from PubChem (CID 163455806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).