13,15-dichloro-7-hydroxy-17,17-dimethyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione

C24H14Cl2F3NO4S — CID 59241158

IUPAC13,15-dichloro-7-hydroxy-17,17-dimethyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione
SMILESCC1(C)c2c(Cl)cc(Cl)cc2-n2c1cc1oc(=O)c(Sc3cccc(C(F)(F)F)c3)c(O)c1c2=O
InChIInChI=1S/C24H14Cl2F3NO4S/c1-23(2)16-9-15-17(21(32)30(16)14-8-11(25)7-13(26)18(14)23)19(31)20(22(33)34-15)35-12-5-3-4-10(6-12)24(27,28)29/h3-9,31H,1-2H3
InChIKeyYIONEFHYVJTZDJ-UHFFFAOYSA-N
MW540.35 g/mol
LogP6.77
Rot. Bonds2

About 13,15-dichloro-7-hydroxy-17,17-dimethyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione

13,15-dichloro-7-hydroxy-17,17-dimethyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione (PubChem CID 59241158) has the molecular formula C24H14Cl2F3NO4S and a molecular weight of 540.35 g/mol. Its IUPAC name is 13,15-dichloro-7-hydroxy-17,17-dimethyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione.

Molecular Properties

Compound Name13,15-dichloro-7-hydroxy-17,17-dimethyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione
PubChem CID59241158
Molecular FormulaC24H14Cl2F3NO4S
Molecular Weight540.35 g/mol
Exact Mass539.00
IUPAC Name13,15-dichloro-7-hydroxy-17,17-dimethyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione
SMILESCC1(C)c2c(Cl)cc(Cl)cc2-n2c1cc1oc(=O)c(Sc3cccc(C(F)(F)F)c3)c(O)c1c2=O
InChIInChI=1S/C24H14Cl2F3NO4S/c1-23(2)16-9-15-17(21(32)30(16)14-8-11(25)7-13(26)18(14)23)19(31)20(22(33)34-15)35-12-5-3-4-10(6-12)24(27,28)29/h3-9,31H,1-2H3
InChIKeyYIONEFHYVJTZDJ-UHFFFAOYSA-N
XLogP6.77
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.35
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 13,15-dichloro-7-hydroxy-17,17-dimethyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,15-dichloro-7-hydroxy-17,17-dimethyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione?
The IUPAC name of 13,15-dichloro-7-hydroxy-17,17-dimethyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione (CID 59241158) is 13,15-dichloro-7-hydroxy-17,17-dimethyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione.
What is the SMILES notation for 13,15-dichloro-7-hydroxy-17,17-dimethyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione?
The canonical SMILES for 13,15-dichloro-7-hydroxy-17,17-dimethyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione is CC1(C)c2c(Cl)cc(Cl)cc2-n2c1cc1oc(=O)c(Sc3cccc(C(F)(F)F)c3)c(O)c1c2=O.
What is the InChIKey of 13,15-dichloro-7-hydroxy-17,17-dimethyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione?
The InChIKey is YIONEFHYVJTZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl2F3NO4S/c1-23(2)16-9-15-17(21(32)30(16)14-8-11(25)7-13(26)18(14)23)19(31)20(22(33)34-15)35-12-5-3-4-10(6-12)24(27,28)29/h3-9,31H,1-2H3.
What are the key properties of 13,15-dichloro-7-hydroxy-17,17-dimethyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione?
13,15-dichloro-7-hydroxy-17,17-dimethyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione has a molecular weight of 540.35 g/mol, XLogP of 6.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13,15-dichloro-7-hydroxy-17,17-dimethyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione is sourced from PubChem (CID 59241158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).