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

C23H20F2N4O — CID 11080009

IUPAC4-(2-fluorophenyl)-12-[1-(3-fluorophenyl)ethyl]-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESCC(c1cccc(F)c1)N1CCc2[nH]c(=O)n3cc(-c4ccccc4F)nc3c2C1
InChIInChI=1S/C23H20F2N4O/c1-14(15-5-4-6-16(24)11-15)28-10-9-20-18(12-28)22-26-21(13-29(22)23(30)27-20)17-7-2-3-8-19(17)25/h2-8,11,13-14H,9-10,12H2,1H3,(H,27,30)
InChIKeyRWJGSFQTPGMYOF-UHFFFAOYSA-N
MW406.44 g/mol
LogP4.09
Rot. Bonds3

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

4-(2-fluorophenyl)-12-[1-(3-fluorophenyl)ethyl]-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (PubChem CID 11080009) has the molecular formula C23H20F2N4O and a molecular weight of 406.44 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-12-[1-(3-fluorophenyl)ethyl]-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-[1-(3-fluorophenyl)ethyl]-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
PubChem CID11080009
Molecular FormulaC23H20F2N4O
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name4-(2-fluorophenyl)-12-[1-(3-fluorophenyl)ethyl]-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESCC(c1cccc(F)c1)N1CCc2[nH]c(=O)n3cc(-c4ccccc4F)nc3c2C1
InChIInChI=1S/C23H20F2N4O/c1-14(15-5-4-6-16(24)11-15)28-10-9-20-18(12-28)22-26-21(13-29(22)23(30)27-20)17-7-2-3-8-19(17)25/h2-8,11,13-14H,9-10,12H2,1H3,(H,27,30)
InChIKeyRWJGSFQTPGMYOF-UHFFFAOYSA-N
XLogP4.09
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-12-[1-(3-fluorophenyl)ethyl]-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-[1-(3-fluorophenyl)ethyl]-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (CID 11080009) is 4-(2-fluorophenyl)-12-[1-(3-fluorophenyl)ethyl]-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-[1-(3-fluorophenyl)ethyl]-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-[1-(3-fluorophenyl)ethyl]-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is CC(c1cccc(F)c1)N1CCc2[nH]c(=O)n3cc(-c4ccccc4F)nc3c2C1.
What is the InChIKey of 4-(2-fluorophenyl)-12-[1-(3-fluorophenyl)ethyl]-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The InChIKey is RWJGSFQTPGMYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O/c1-14(15-5-4-6-16(24)11-15)28-10-9-20-18(12-28)22-26-21(13-29(22)23(30)27-20)17-7-2-3-8-19(17)25/h2-8,11,13-14H,9-10,12H2,1H3,(H,27,30).
What are the key properties of 4-(2-fluorophenyl)-12-[1-(3-fluorophenyl)ethyl]-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
4-(2-fluorophenyl)-12-[1-(3-fluorophenyl)ethyl]-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one has a molecular weight of 406.44 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-12-[1-(3-fluorophenyl)ethyl]-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is sourced from PubChem (CID 11080009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).