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

C19H19FN4O2 — CID 10893600

IUPAC12-butanoyl-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESCCCC(=O)N1CCc2[nH]c(=O)n3cc(-c4ccccc4F)nc3c2C1
InChIInChI=1S/C19H19FN4O2/c1-2-5-17(25)23-9-8-15-13(10-23)18-21-16(11-24(18)19(26)22-15)12-6-3-4-7-14(12)20/h3-4,6-7,11H,2,5,8-10H2,1H3,(H,22,26)
InChIKeyOGRUFMQOFDUWBM-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.51
Rot. Bonds3

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

12-butanoyl-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (PubChem CID 10893600) has the molecular formula C19H19FN4O2 and a molecular weight of 354.39 g/mol. Its IUPAC name is 12-butanoyl-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.

Molecular Properties

Compound Name12-butanoyl-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
PubChem CID10893600
Molecular FormulaC19H19FN4O2
Molecular Weight354.39 g/mol
Exact Mass354.15
IUPAC Name12-butanoyl-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESCCCC(=O)N1CCc2[nH]c(=O)n3cc(-c4ccccc4F)nc3c2C1
InChIInChI=1S/C19H19FN4O2/c1-2-5-17(25)23-9-8-15-13(10-23)18-21-16(11-24(18)19(26)22-15)12-6-3-4-7-14(12)20/h3-4,6-7,11H,2,5,8-10H2,1H3,(H,22,26)
InChIKeyOGRUFMQOFDUWBM-UHFFFAOYSA-N
XLogP2.51
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-butanoyl-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The IUPAC name of 12-butanoyl-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (CID 10893600) is 12-butanoyl-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.
What is the SMILES notation for 12-butanoyl-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The canonical SMILES for 12-butanoyl-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is CCCC(=O)N1CCc2[nH]c(=O)n3cc(-c4ccccc4F)nc3c2C1.
What is the InChIKey of 12-butanoyl-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The InChIKey is OGRUFMQOFDUWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2/c1-2-5-17(25)23-9-8-15-13(10-23)18-21-16(11-24(18)19(26)22-15)12-6-3-4-7-14(12)20/h3-4,6-7,11H,2,5,8-10H2,1H3,(H,22,26).
What are the key properties of 12-butanoyl-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
12-butanoyl-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one has a molecular weight of 354.39 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-butanoyl-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is sourced from PubChem (CID 10893600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).