11-(4-ethylphenyl)-9-[2-(4-fluorophenyl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione

C25H21FN2O3S — CID 15989165

IUPAC11-(4-ethylphenyl)-9-[2-(4-fluorophenyl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
SMILESCCc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)c3ccc(F)cc3)c2=O)CCC4)cc1
InChIInChI=1S/C25H21FN2O3S/c1-2-15-6-12-18(13-7-15)28-23(30)22-19-4-3-5-21(19)32-24(22)27(25(28)31)14-20(29)16-8-10-17(26)11-9-16/h6-13H,2-5,14H2,1H3
InChIKeyNNAUZNBIKUABDA-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.29
Rot. Bonds5

About 11-(4-ethylphenyl)-9-[2-(4-fluorophenyl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione

11-(4-ethylphenyl)-9-[2-(4-fluorophenyl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione (PubChem CID 15989165) has the molecular formula C25H21FN2O3S and a molecular weight of 448.52 g/mol. Its IUPAC name is 11-(4-ethylphenyl)-9-[2-(4-fluorophenyl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione.

Molecular Properties

Compound Name11-(4-ethylphenyl)-9-[2-(4-fluorophenyl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
PubChem CID15989165
Molecular FormulaC25H21FN2O3S
Molecular Weight448.52 g/mol
Exact Mass448.13
IUPAC Name11-(4-ethylphenyl)-9-[2-(4-fluorophenyl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
SMILESCCc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)c3ccc(F)cc3)c2=O)CCC4)cc1
InChIInChI=1S/C25H21FN2O3S/c1-2-15-6-12-18(13-7-15)28-23(30)22-19-4-3-5-21(19)32-24(22)27(25(28)31)14-20(29)16-8-10-17(26)11-9-16/h6-13H,2-5,14H2,1H3
InChIKeyNNAUZNBIKUABDA-UHFFFAOYSA-N
XLogP4.29
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-(4-ethylphenyl)-9-[2-(4-fluorophenyl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-ethylphenyl)-9-[2-(4-fluorophenyl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
The IUPAC name of 11-(4-ethylphenyl)-9-[2-(4-fluorophenyl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione (CID 15989165) is 11-(4-ethylphenyl)-9-[2-(4-fluorophenyl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione.
What is the SMILES notation for 11-(4-ethylphenyl)-9-[2-(4-fluorophenyl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
The canonical SMILES for 11-(4-ethylphenyl)-9-[2-(4-fluorophenyl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione is CCc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)c3ccc(F)cc3)c2=O)CCC4)cc1.
What is the InChIKey of 11-(4-ethylphenyl)-9-[2-(4-fluorophenyl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
The InChIKey is NNAUZNBIKUABDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O3S/c1-2-15-6-12-18(13-7-15)28-23(30)22-19-4-3-5-21(19)32-24(22)27(25(28)31)14-20(29)16-8-10-17(26)11-9-16/h6-13H,2-5,14H2,1H3.
What are the key properties of 11-(4-ethylphenyl)-9-[2-(4-fluorophenyl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
11-(4-ethylphenyl)-9-[2-(4-fluorophenyl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione has a molecular weight of 448.52 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-ethylphenyl)-9-[2-(4-fluorophenyl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione is sourced from PubChem (CID 15989165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).