7-hydroxy-17,17-dimethyl-6-[2-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11,13,15-hexaene-5,9-dione

C24H16F3NO4S — CID 59241561

About 7-hydroxy-17,17-dimethyl-6-[2-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11,13,15-hexaene-5,9-dione

7-hydroxy-17,17-dimethyl-6-[2-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11,13,15-hexaene-5,9-dione (PubChem CID 59241561) has the molecular formula C24H16F3NO4S and a molecular weight of 471.46 g/mol. Its IUPAC name is 7-hydroxy-17,17-dimethyl-6-[2-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11,13,15-hexaene-5,9-dione.

Molecular Properties

• Compound Name: 7-hydroxy-17,17-dimethyl-6-[2-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11,13,15-hexaene-5,9-dione
• PubChem CID: 59241561
• Molecular Formula: C24H16F3NO4S
• Molecular Weight: 471.46 g/mol
• Exact Mass: 471.08
• IUPAC Name: 7-hydroxy-17,17-dimethyl-6-[2-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11,13,15-hexaene-5,9-dione
• SMILES: CC1(C)c2ccccc2-n2c1cc1oc(=O)c(Sc3ccccc3C(F)(F)F)c(O)c1c2=O
• InChI: InChI=1S/C24H16F3NO4S/c1-23(2)12-7-3-5-9-14(12)28-17(23)11-15-18(21(28)30)19(29)20(22(31)32-15)33-16-10-6-4-8-13(16)24(25,26)27/h3-11,29H,1-2H3
• InChIKey: BNQWCBQHEJQULY-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 72.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.46
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-17,17-dimethyl-6-[2-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11,13,15-hexaene-5,9-dione?

The IUPAC name of 7-hydroxy-17,17-dimethyl-6-[2-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11,13,15-hexaene-5,9-dione (CID 59241561) is 7-hydroxy-17,17-dimethyl-6-[2-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11,13,15-hexaene-5,9-dione.

What is the SMILES notation for 7-hydroxy-17,17-dimethyl-6-[2-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11,13,15-hexaene-5,9-dione?

The canonical SMILES for 7-hydroxy-17,17-dimethyl-6-[2-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11,13,15-hexaene-5,9-dione is CC1(C)c2ccccc2-n2c1cc1oc(=O)c(Sc3ccccc3C(F)(F)F)c(O)c1c2=O.

What is the InChIKey of 7-hydroxy-17,17-dimethyl-6-[2-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11,13,15-hexaene-5,9-dione?

The InChIKey is BNQWCBQHEJQULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3NO4S/c1-23(2)12-7-3-5-9-14(12)28-17(23)11-15-18(21(28)30)19(29)20(22(31)32-15)33-16-10-6-4-8-13(16)24(25,26)27/h3-11,29H,1-2H3.

What are the key properties of 7-hydroxy-17,17-dimethyl-6-[2-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11,13,15-hexaene-5,9-dione?

7-hydroxy-17,17-dimethyl-6-[2-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11,13,15-hexaene-5,9-dione has a molecular weight of 471.46 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-hydroxy-17,17-dimethyl-6-[2-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11,13,15-hexaene-5,9-dione is sourced from PubChem (CID 59241561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).