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

C18H19FN4O — CID 11056483

IUPAC4-(2-fluorophenyl)-12-propan-2-yl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESCC(C)N1CCc2[nH]c(=O)n3cc(-c4ccccc4F)nc3c2C1
InChIInChI=1S/C18H19FN4O/c1-11(2)22-8-7-15-13(9-22)17-20-16(10-23(17)18(24)21-15)12-5-3-4-6-14(12)19/h3-6,10-11H,7-9H2,1-2H3,(H,21,24)
InChIKeyWRJPERWMKVXIRT-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.60
Rot. Bonds2

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

4-(2-fluorophenyl)-12-propan-2-yl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (PubChem CID 11056483) has the molecular formula C18H19FN4O and a molecular weight of 326.38 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-12-propan-2-yl-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-propan-2-yl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
PubChem CID11056483
Molecular FormulaC18H19FN4O
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC Name4-(2-fluorophenyl)-12-propan-2-yl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESCC(C)N1CCc2[nH]c(=O)n3cc(-c4ccccc4F)nc3c2C1
InChIInChI=1S/C18H19FN4O/c1-11(2)22-8-7-15-13(9-22)17-20-16(10-23(17)18(24)21-15)12-5-3-4-6-14(12)19/h3-6,10-11H,7-9H2,1-2H3,(H,21,24)
InChIKeyWRJPERWMKVXIRT-UHFFFAOYSA-N
XLogP2.60
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-12-propan-2-yl-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-propan-2-yl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (CID 11056483) is 4-(2-fluorophenyl)-12-propan-2-yl-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-propan-2-yl-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-propan-2-yl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is CC(C)N1CCc2[nH]c(=O)n3cc(-c4ccccc4F)nc3c2C1.
What is the InChIKey of 4-(2-fluorophenyl)-12-propan-2-yl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The InChIKey is WRJPERWMKVXIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O/c1-11(2)22-8-7-15-13(9-22)17-20-16(10-23(17)18(24)21-15)12-5-3-4-6-14(12)19/h3-6,10-11H,7-9H2,1-2H3,(H,21,24).
What are the key properties of 4-(2-fluorophenyl)-12-propan-2-yl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
4-(2-fluorophenyl)-12-propan-2-yl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one has a molecular weight of 326.38 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-12-propan-2-yl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is sourced from PubChem (CID 11056483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).