5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

C22H18FN5O3 — CID 98075114

IUPAC5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESCc1cc(C(=O)N2Cc3nc4cc(-c5ccc(F)cc5)[nH]n4c(=O)c3C2)c(=O)[nH]c1C
InChIInChI=1S/C22H18FN5O3/c1-11-7-15(20(29)24-12(11)2)21(30)27-9-16-18(10-27)25-19-8-17(26-28(19)22(16)31)13-3-5-14(23)6-4-13/h3-8,26H,9-10H2,1-2H3,(H,24,29)
InChIKeyBLSMRQHLRNLYGC-UHFFFAOYSA-N
MW419.42 g/mol
LogP2.29
Rot. Bonds2

About 5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (PubChem CID 98075114) has the molecular formula C22H18FN5O3 and a molecular weight of 419.42 g/mol. Its IUPAC name is 5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.

Molecular Properties

Compound Name5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
PubChem CID98075114
Molecular FormulaC22H18FN5O3
Molecular Weight419.42 g/mol
Exact Mass419.14
IUPAC Name5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESCc1cc(C(=O)N2Cc3nc4cc(-c5ccc(F)cc5)[nH]n4c(=O)c3C2)c(=O)[nH]c1C
InChIInChI=1S/C22H18FN5O3/c1-11-7-15(20(29)24-12(11)2)21(30)27-9-16-18(10-27)25-19-8-17(26-28(19)22(16)31)13-3-5-14(23)6-4-13/h3-8,26H,9-10H2,1-2H3,(H,24,29)
InChIKeyBLSMRQHLRNLYGC-UHFFFAOYSA-N
XLogP2.29
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The IUPAC name of 5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (CID 98075114) is 5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.
What is the SMILES notation for 5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The canonical SMILES for 5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is Cc1cc(C(=O)N2Cc3nc4cc(-c5ccc(F)cc5)[nH]n4c(=O)c3C2)c(=O)[nH]c1C.
What is the InChIKey of 5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The InChIKey is BLSMRQHLRNLYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O3/c1-11-7-15(20(29)24-12(11)2)21(30)27-9-16-18(10-27)25-19-8-17(26-28(19)22(16)31)13-3-5-14(23)6-4-13/h3-8,26H,9-10H2,1-2H3,(H,24,29).
What are the key properties of 5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one has a molecular weight of 419.42 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-11-(4-fluorophenyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is sourced from PubChem (CID 98075114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).