5-(4-fluoroanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

C16H17FN6O — CID 118875011

IUPAC5-(4-fluoroanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(n[nH]c2Nc2ccc(F)cc2)N2CC(C)(C)N=C12
InChIInChI=1S/C16H17FN6O/c1-16(2)8-23-13-11(14(24)22(3)15(23)19-16)12(20-21-13)18-10-6-4-9(17)5-7-10/h4-7H,8H2,1-3H3,(H2,18,20,21)
InChIKeySANWYHBDSQORBS-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.33
Rot. Bonds2

About 5-(4-fluoroanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

5-(4-fluoroanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (PubChem CID 118875011) has the molecular formula C16H17FN6O and a molecular weight of 328.35 g/mol. Its IUPAC name is 5-(4-fluoroanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.

Molecular Properties

Compound Name5-(4-fluoroanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
PubChem CID118875011
Molecular FormulaC16H17FN6O
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC Name5-(4-fluoroanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(n[nH]c2Nc2ccc(F)cc2)N2CC(C)(C)N=C12
InChIInChI=1S/C16H17FN6O/c1-16(2)8-23-13-11(14(24)22(3)15(23)19-16)12(20-21-13)18-10-6-4-9(17)5-7-10/h4-7H,8H2,1-3H3,(H2,18,20,21)
InChIKeySANWYHBDSQORBS-UHFFFAOYSA-N
XLogP2.33
TPSA76.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoroanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The IUPAC name of 5-(4-fluoroanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (CID 118875011) is 5-(4-fluoroanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.
What is the SMILES notation for 5-(4-fluoroanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The canonical SMILES for 5-(4-fluoroanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is CN1C(=O)c2c(n[nH]c2Nc2ccc(F)cc2)N2CC(C)(C)N=C12.
What is the InChIKey of 5-(4-fluoroanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The InChIKey is SANWYHBDSQORBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6O/c1-16(2)8-23-13-11(14(24)22(3)15(23)19-16)12(20-21-13)18-10-6-4-9(17)5-7-10/h4-7H,8H2,1-3H3,(H2,18,20,21).
What are the key properties of 5-(4-fluoroanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
5-(4-fluoroanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one has a molecular weight of 328.35 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoroanilino)-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is sourced from PubChem (CID 118875011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).