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

C23H15ClFNO4S — CID 59240959

IUPAC14-chloro-6-(3-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-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)c2cc(Cl)ccc2-n2c1cc1oc(=O)c(Sc3cccc(F)c3)c(O)c1c2=O
InChIInChI=1S/C23H15ClFNO4S/c1-23(2)14-8-11(24)6-7-15(14)26-17(23)10-16-18(21(26)28)19(27)20(22(29)30-16)31-13-5-3-4-12(25)9-13/h3-10,27H,1-2H3
InChIKeyWXXXQLLRZKYBTR-UHFFFAOYSA-N
MW455.89 g/mol
LogP5.23
Rot. Bonds2

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

14-chloro-6-(3-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-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 59240959) has the molecular formula C23H15ClFNO4S and a molecular weight of 455.89 g/mol. Its IUPAC name is 14-chloro-6-(3-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-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 Name14-chloro-6-(3-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-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 CID59240959
Molecular FormulaC23H15ClFNO4S
Molecular Weight455.89 g/mol
Exact Mass455.04
IUPAC Name14-chloro-6-(3-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-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)c2cc(Cl)ccc2-n2c1cc1oc(=O)c(Sc3cccc(F)c3)c(O)c1c2=O
InChIInChI=1S/C23H15ClFNO4S/c1-23(2)14-8-11(24)6-7-15(14)26-17(23)10-16-18(21(26)28)19(27)20(22(29)30-16)31-13-5-3-4-12(25)9-13/h3-10,27H,1-2H3
InChIKeyWXXXQLLRZKYBTR-UHFFFAOYSA-N
XLogP5.23
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.89
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 14-chloro-6-(3-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-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 14-chloro-6-(3-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-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 14-chloro-6-(3-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-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 59240959) is 14-chloro-6-(3-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-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 14-chloro-6-(3-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-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 14-chloro-6-(3-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-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)c2cc(Cl)ccc2-n2c1cc1oc(=O)c(Sc3cccc(F)c3)c(O)c1c2=O.
What is the InChIKey of 14-chloro-6-(3-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-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 WXXXQLLRZKYBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFNO4S/c1-23(2)14-8-11(24)6-7-15(14)26-17(23)10-16-18(21(26)28)19(27)20(22(29)30-16)31-13-5-3-4-12(25)9-13/h3-10,27H,1-2H3.
What are the key properties of 14-chloro-6-(3-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione?
14-chloro-6-(3-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-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 455.89 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-6-(3-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-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 59240959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).