4-(2-fluorophenyl)-12-(pyridine-2-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one

C21H16FN5O2 — CID 11036546

IUPAC4-(2-fluorophenyl)-12-(pyridine-2-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESO=C(c1ccccn1)N1CCc2[nH]c(=O)n3cc(-c4ccccc4F)nc3c2C1
InChIInChI=1S/C21H16FN5O2/c22-15-6-2-1-5-13(15)18-12-27-19(24-18)14-11-26(10-8-16(14)25-21(27)29)20(28)17-7-3-4-9-23-17/h1-7,9,12H,8,10-11H2,(H,25,29)
InChIKeyWTOLAPFJUYRFPO-UHFFFAOYSA-N
MW389.39 g/mol
LogP2.42
Rot. Bonds2

About 4-(2-fluorophenyl)-12-(pyridine-2-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one

4-(2-fluorophenyl)-12-(pyridine-2-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (PubChem CID 11036546) has the molecular formula C21H16FN5O2 and a molecular weight of 389.39 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-12-(pyridine-2-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-12-(pyridine-2-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
PubChem CID11036546
Molecular FormulaC21H16FN5O2
Molecular Weight389.39 g/mol
Exact Mass389.13
IUPAC Name4-(2-fluorophenyl)-12-(pyridine-2-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESO=C(c1ccccn1)N1CCc2[nH]c(=O)n3cc(-c4ccccc4F)nc3c2C1
InChIInChI=1S/C21H16FN5O2/c22-15-6-2-1-5-13(15)18-12-27-19(24-18)14-11-26(10-8-16(14)25-21(27)29)20(28)17-7-3-4-9-23-17/h1-7,9,12H,8,10-11H2,(H,25,29)
InChIKeyWTOLAPFJUYRFPO-UHFFFAOYSA-N
XLogP2.42
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-12-(pyridine-2-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The IUPAC name of 4-(2-fluorophenyl)-12-(pyridine-2-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (CID 11036546) is 4-(2-fluorophenyl)-12-(pyridine-2-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.
What is the SMILES notation for 4-(2-fluorophenyl)-12-(pyridine-2-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The canonical SMILES for 4-(2-fluorophenyl)-12-(pyridine-2-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is O=C(c1ccccn1)N1CCc2[nH]c(=O)n3cc(-c4ccccc4F)nc3c2C1.
What is the InChIKey of 4-(2-fluorophenyl)-12-(pyridine-2-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The InChIKey is WTOLAPFJUYRFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O2/c22-15-6-2-1-5-13(15)18-12-27-19(24-18)14-11-26(10-8-16(14)25-21(27)29)20(28)17-7-3-4-9-23-17/h1-7,9,12H,8,10-11H2,(H,25,29).
What are the key properties of 4-(2-fluorophenyl)-12-(pyridine-2-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
4-(2-fluorophenyl)-12-(pyridine-2-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one has a molecular weight of 389.39 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-12-(pyridine-2-carbonyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is sourced from PubChem (CID 11036546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).