11-(4-fluorophenyl)-5-(2-imidazol-1-ylacetyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

C19H15FN6O2 — CID 98075097

IUPAC11-(4-fluorophenyl)-5-(2-imidazol-1-ylacetyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESO=C(Cn1ccnc1)N1Cc2nc3cc(-c4ccc(F)cc4)[nH]n3c(=O)c2C1
InChIInChI=1S/C19H15FN6O2/c20-13-3-1-12(2-4-13)15-7-17-22-16-9-25(8-14(16)19(28)26(17)23-15)18(27)10-24-6-5-21-11-24/h1-7,11,23H,8-10H2
InChIKeyFIKSKJLNQZLGIB-UHFFFAOYSA-N
MW378.37 g/mol
LogP1.57
Rot. Bonds3

About 11-(4-fluorophenyl)-5-(2-imidazol-1-ylacetyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

11-(4-fluorophenyl)-5-(2-imidazol-1-ylacetyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (PubChem CID 98075097) has the molecular formula C19H15FN6O2 and a molecular weight of 378.37 g/mol. Its IUPAC name is 11-(4-fluorophenyl)-5-(2-imidazol-1-ylacetyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.

Molecular Properties

Compound Name11-(4-fluorophenyl)-5-(2-imidazol-1-ylacetyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
PubChem CID98075097
Molecular FormulaC19H15FN6O2
Molecular Weight378.37 g/mol
Exact Mass378.12
IUPAC Name11-(4-fluorophenyl)-5-(2-imidazol-1-ylacetyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESO=C(Cn1ccnc1)N1Cc2nc3cc(-c4ccc(F)cc4)[nH]n3c(=O)c2C1
InChIInChI=1S/C19H15FN6O2/c20-13-3-1-12(2-4-13)15-7-17-22-16-9-25(8-14(16)19(28)26(17)23-15)18(27)10-24-6-5-21-11-24/h1-7,11,23H,8-10H2
InChIKeyFIKSKJLNQZLGIB-UHFFFAOYSA-N
XLogP1.57
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-(4-fluorophenyl)-5-(2-imidazol-1-ylacetyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-fluorophenyl)-5-(2-imidazol-1-ylacetyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The IUPAC name of 11-(4-fluorophenyl)-5-(2-imidazol-1-ylacetyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (CID 98075097) is 11-(4-fluorophenyl)-5-(2-imidazol-1-ylacetyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.
What is the SMILES notation for 11-(4-fluorophenyl)-5-(2-imidazol-1-ylacetyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The canonical SMILES for 11-(4-fluorophenyl)-5-(2-imidazol-1-ylacetyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is O=C(Cn1ccnc1)N1Cc2nc3cc(-c4ccc(F)cc4)[nH]n3c(=O)c2C1.
What is the InChIKey of 11-(4-fluorophenyl)-5-(2-imidazol-1-ylacetyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The InChIKey is FIKSKJLNQZLGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN6O2/c20-13-3-1-12(2-4-13)15-7-17-22-16-9-25(8-14(16)19(28)26(17)23-15)18(27)10-24-6-5-21-11-24/h1-7,11,23H,8-10H2.
What are the key properties of 11-(4-fluorophenyl)-5-(2-imidazol-1-ylacetyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
11-(4-fluorophenyl)-5-(2-imidazol-1-ylacetyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one has a molecular weight of 378.37 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-fluorophenyl)-5-(2-imidazol-1-ylacetyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is sourced from PubChem (CID 98075097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).