5,5-difluoro-4,10-dimethyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one

C10H10F2N4O — CID 169021029

IUPAC5,5-difluoro-4,10-dimethyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one
SMILESCc1nc2c3c(n1)NC(=O)C3(C)C(F)(F)CN2
InChIInChI=1S/C10H10F2N4O/c1-4-14-6-5-7(15-4)16-8(17)9(5,2)10(11,12)3-13-6/h3H2,1-2H3,(H2,13,14,15,16,17)
InChIKeyVKSMUSQJFUBSHE-UHFFFAOYSA-N
MW240.21 g/mol
LogP1.06
Rot. Bonds

About 5,5-difluoro-4,10-dimethyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one

5,5-difluoro-4,10-dimethyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one (PubChem CID 169021029) has the molecular formula C10H10F2N4O and a molecular weight of 240.21 g/mol. Its IUPAC name is 5,5-difluoro-4,10-dimethyl-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-4,10-dimethyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one
PubChem CID169021029
Molecular FormulaC10H10F2N4O
Molecular Weight240.21 g/mol
Exact Mass240.08
IUPAC Name5,5-difluoro-4,10-dimethyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one
SMILESCc1nc2c3c(n1)NC(=O)C3(C)C(F)(F)CN2
InChIInChI=1S/C10H10F2N4O/c1-4-14-6-5-7(15-4)16-8(17)9(5,2)10(11,12)3-13-6/h3H2,1-2H3,(H2,13,14,15,16,17)
InChIKeyVKSMUSQJFUBSHE-UHFFFAOYSA-N
XLogP1.06
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-4,10-dimethyl-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-4,10-dimethyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one (CID 169021029) is 5,5-difluoro-4,10-dimethyl-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-4,10-dimethyl-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-4,10-dimethyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one is Cc1nc2c3c(n1)NC(=O)C3(C)C(F)(F)CN2.
What is the InChIKey of 5,5-difluoro-4,10-dimethyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one?
The InChIKey is VKSMUSQJFUBSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N4O/c1-4-14-6-5-7(15-4)16-8(17)9(5,2)10(11,12)3-13-6/h3H2,1-2H3,(H2,13,14,15,16,17).
What are the key properties of 5,5-difluoro-4,10-dimethyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one?
5,5-difluoro-4,10-dimethyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one has a molecular weight of 240.21 g/mol, XLogP of 1.06, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-4,10-dimethyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one is sourced from PubChem (CID 169021029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).