12-[(3-fluorophenyl)methylsulfonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C22H19FN4O3S — CID 53183901

IUPAC12-[(3-fluorophenyl)methylsulfonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc(-c4ccccc4)[nH]n13)CN(S(=O)(=O)Cc1cccc(F)c1)CC2
InChIInChI=1S/C22H19FN4O3S/c23-17-8-4-5-15(11-17)14-31(29,30)26-10-9-18-20(13-26)24-21-12-19(25-27(21)22(18)28)16-6-2-1-3-7-16/h1-8,11-12,25H,9-10,13-14H2
InChIKeyVGGAJTIUKBQTFM-UHFFFAOYSA-N
MW438.48 g/mol
LogP2.72
Rot. Bonds4

About 12-[(3-fluorophenyl)methylsulfonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

12-[(3-fluorophenyl)methylsulfonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183901) has the molecular formula C22H19FN4O3S and a molecular weight of 438.48 g/mol. Its IUPAC name is 12-[(3-fluorophenyl)methylsulfonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-[(3-fluorophenyl)methylsulfonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183901
Molecular FormulaC22H19FN4O3S
Molecular Weight438.48 g/mol
Exact Mass438.12
IUPAC Name12-[(3-fluorophenyl)methylsulfonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc(-c4ccccc4)[nH]n13)CN(S(=O)(=O)Cc1cccc(F)c1)CC2
InChIInChI=1S/C22H19FN4O3S/c23-17-8-4-5-15(11-17)14-31(29,30)26-10-9-18-20(13-26)24-21-12-19(25-27(21)22(18)28)16-6-2-1-3-7-16/h1-8,11-12,25H,9-10,13-14H2
InChIKeyVGGAJTIUKBQTFM-UHFFFAOYSA-N
XLogP2.72
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-[(3-fluorophenyl)methylsulfonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 12-[(3-fluorophenyl)methylsulfonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183901) is 12-[(3-fluorophenyl)methylsulfonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 12-[(3-fluorophenyl)methylsulfonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 12-[(3-fluorophenyl)methylsulfonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=c1c2c(nc3cc(-c4ccccc4)[nH]n13)CN(S(=O)(=O)Cc1cccc(F)c1)CC2.
What is the InChIKey of 12-[(3-fluorophenyl)methylsulfonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is VGGAJTIUKBQTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3S/c23-17-8-4-5-15(11-17)14-31(29,30)26-10-9-18-20(13-26)24-21-12-19(25-27(21)22(18)28)16-6-2-1-3-7-16/h1-8,11-12,25H,9-10,13-14H2.
What are the key properties of 12-[(3-fluorophenyl)methylsulfonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-[(3-fluorophenyl)methylsulfonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 438.48 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3-fluorophenyl)methylsulfonyl]-5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53183901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).