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8-(2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C25H25F5N4O2S — CID 156520827

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC8-(2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
SMILESCOC1CSc2c(-c3ccc(F)cc3F)c(C(F)(F)F)cc3c(N4CC(C)NC(C)C4)nc(=O)n(c23)C1
InChIInChI=1S/C25H25F5N4O2S/c1-12-8-33(9-13(2)31-12)23-17-7-18(25(28,29)30)20(16-5-4-14(26)6-19(16)27)22-21(17)34(24(35)32-23)10-15(36-3)11-37-22/h4-7,12-13,15,31H,8-11H2,1-3H3
InChIKeyODLRTXOMZAPPBS-UHFFFAOYSA-N
MW540.56 g/mol
LogP4.67
Rot. Bonds3

About 8-(2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

8-(2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 156520827) has the molecular formula C25H25F5N4O2S and a molecular weight of 540.56 g/mol. Its IUPAC name is 8-(2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

Molecular Properties

Compound Name8-(2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
PubChem CID156520827
Molecular FormulaC25H25F5N4O2S
Molecular Weight540.56 g/mol
Exact Mass540.16
IUPAC Name8-(2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
SMILESCOC1CSc2c(-c3ccc(F)cc3F)c(C(F)(F)F)cc3c(N4CC(C)NC(C)C4)nc(=O)n(c23)C1
InChIInChI=1S/C25H25F5N4O2S/c1-12-8-33(9-13(2)31-12)23-17-7-18(25(28,29)30)20(16-5-4-14(26)6-19(16)27)22-21(17)34(24(35)32-23)10-15(36-3)11-37-22/h4-7,12-13,15,31H,8-11H2,1-3H3
InChIKeyODLRTXOMZAPPBS-UHFFFAOYSA-N
XLogP4.67
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.56
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-(2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The IUPAC name of 8-(2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 156520827) is 8-(2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.
What is the SMILES notation for 8-(2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The canonical SMILES for 8-(2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is COC1CSc2c(-c3ccc(F)cc3F)c(C(F)(F)F)cc3c(N4CC(C)NC(C)C4)nc(=O)n(c23)C1.
What is the InChIKey of 8-(2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The InChIKey is ODLRTXOMZAPPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F5N4O2S/c1-12-8-33(9-13(2)31-12)23-17-7-18(25(28,29)30)20(16-5-4-14(26)6-19(16)27)22-21(17)34(24(35)32-23)10-15(36-3)11-37-22/h4-7,12-13,15,31H,8-11H2,1-3H3.
What are the key properties of 8-(2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
8-(2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one has a molecular weight of 540.56 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-difluorophenyl)-4-(3,5-dimethylpiperazin-1-yl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is sourced from PubChem (CID 156520827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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