11-(3,4-dimethylphenyl)-9-[(2-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione

C24H21FN2O2S — CID 15988024

IUPAC11-(3,4-dimethylphenyl)-9-[(2-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
SMILESCc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccccc3F)c2=O)CCC4)cc1C
InChIInChI=1S/C24H21FN2O2S/c1-14-10-11-17(12-15(14)2)27-22(28)21-18-7-5-9-20(18)30-23(21)26(24(27)29)13-16-6-3-4-8-19(16)25/h3-4,6,8,10-12H,5,7,9,13H2,1-2H3
InChIKeyZWYDJQICYCMPLQ-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.51
Rot. Bonds3

About 11-(3,4-dimethylphenyl)-9-[(2-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione

11-(3,4-dimethylphenyl)-9-[(2-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione (PubChem CID 15988024) has the molecular formula C24H21FN2O2S and a molecular weight of 420.51 g/mol. Its IUPAC name is 11-(3,4-dimethylphenyl)-9-[(2-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione.

Molecular Properties

Compound Name11-(3,4-dimethylphenyl)-9-[(2-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
PubChem CID15988024
Molecular FormulaC24H21FN2O2S
Molecular Weight420.51 g/mol
Exact Mass420.13
IUPAC Name11-(3,4-dimethylphenyl)-9-[(2-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
SMILESCc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccccc3F)c2=O)CCC4)cc1C
InChIInChI=1S/C24H21FN2O2S/c1-14-10-11-17(12-15(14)2)27-22(28)21-18-7-5-9-20(18)30-23(21)26(24(27)29)13-16-6-3-4-8-19(16)25/h3-4,6,8,10-12H,5,7,9,13H2,1-2H3
InChIKeyZWYDJQICYCMPLQ-UHFFFAOYSA-N
XLogP4.51
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11-(3,4-dimethylphenyl)-9-[(2-fluorophenyl)methyl]-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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Related Compounds

11-(3,4-dimethylphenyl)-9-[(2,5-dimethylphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
CID 22423487
11-(3,4-dimethylphenyl)-9-[(3-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
CID 22423545
1-[(2-fluorophenyl)methyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829412
9-[(2-chloro-4-fluorophenyl)methyl]-11-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
CID 15989125
3-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 22429298
3-(4-ethylphenyl)-1-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 22429206
11-acetyl-4-(3-acetylphenyl)-6-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 20879408
ethyl 4-(4-fluorophenyl)-6-[(2-fluorophenyl)methyl]-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 46258610
4-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
CID 2134252
3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione
CID 22423455
1-benzyl-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829442
4-(3,4-dimethylphenyl)-6-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
CID 41493056

Frequently Asked Questions

What is the IUPAC name of 11-(3,4-dimethylphenyl)-9-[(2-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
The IUPAC name of 11-(3,4-dimethylphenyl)-9-[(2-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione (CID 15988024) is 11-(3,4-dimethylphenyl)-9-[(2-fluorophenyl)methyl]-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-(3,4-dimethylphenyl)-9-[(2-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
The canonical SMILES for 11-(3,4-dimethylphenyl)-9-[(2-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione is Cc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccccc3F)c2=O)CCC4)cc1C.
What is the InChIKey of 11-(3,4-dimethylphenyl)-9-[(2-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
The InChIKey is ZWYDJQICYCMPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O2S/c1-14-10-11-17(12-15(14)2)27-22(28)21-18-7-5-9-20(18)30-23(21)26(24(27)29)13-16-6-3-4-8-19(16)25/h3-4,6,8,10-12H,5,7,9,13H2,1-2H3.
What are the key properties of 11-(3,4-dimethylphenyl)-9-[(2-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
11-(3,4-dimethylphenyl)-9-[(2-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione has a molecular weight of 420.51 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,4-dimethylphenyl)-9-[(2-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione is sourced from PubChem (CID 15988024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).