5-(3-fluorophenyl)sulfanyl-6-hydroxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione

C28H18FNO4S — CID 59240903

IUPAC5-(3-fluorophenyl)sulfanyl-6-hydroxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione
SMILESO=c1oc2c3c(n(-c4ccccc4)c(=O)c2c(O)c1Sc1cccc(F)c1)-c1ccccc1CC3
InChIInChI=1S/C28H18FNO4S/c29-17-8-6-11-19(15-17)35-26-24(31)22-25(34-28(26)33)21-14-13-16-7-4-5-12-20(16)23(21)30(27(22)32)18-9-2-1-3-10-18/h1-12,15,31H,13-14H2
InChIKeyIUIGTDSYJFANBV-UHFFFAOYSA-N
MW483.52 g/mol
LogP5.71
Rot. Bonds3

About 5-(3-fluorophenyl)sulfanyl-6-hydroxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione

5-(3-fluorophenyl)sulfanyl-6-hydroxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione (PubChem CID 59240903) has the molecular formula C28H18FNO4S and a molecular weight of 483.52 g/mol. Its IUPAC name is 5-(3-fluorophenyl)sulfanyl-6-hydroxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione.

Molecular Properties

Compound Name5-(3-fluorophenyl)sulfanyl-6-hydroxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione
PubChem CID59240903
Molecular FormulaC28H18FNO4S
Molecular Weight483.52 g/mol
Exact Mass483.09
IUPAC Name5-(3-fluorophenyl)sulfanyl-6-hydroxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione
SMILESO=c1oc2c3c(n(-c4ccccc4)c(=O)c2c(O)c1Sc1cccc(F)c1)-c1ccccc1CC3
InChIInChI=1S/C28H18FNO4S/c29-17-8-6-11-19(15-17)35-26-24(31)22-25(34-28(26)33)21-14-13-16-7-4-5-12-20(16)23(21)30(27(22)32)18-9-2-1-3-10-18/h1-12,15,31H,13-14H2
InChIKeyIUIGTDSYJFANBV-UHFFFAOYSA-N
XLogP5.71
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(3-fluorophenyl)sulfanyl-6-hydroxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)sulfanyl-6-hydroxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione?
The IUPAC name of 5-(3-fluorophenyl)sulfanyl-6-hydroxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione (CID 59240903) is 5-(3-fluorophenyl)sulfanyl-6-hydroxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione.
What is the SMILES notation for 5-(3-fluorophenyl)sulfanyl-6-hydroxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione?
The canonical SMILES for 5-(3-fluorophenyl)sulfanyl-6-hydroxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione is O=c1oc2c3c(n(-c4ccccc4)c(=O)c2c(O)c1Sc1cccc(F)c1)-c1ccccc1CC3.
What is the InChIKey of 5-(3-fluorophenyl)sulfanyl-6-hydroxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione?
The InChIKey is IUIGTDSYJFANBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18FNO4S/c29-17-8-6-11-19(15-17)35-26-24(31)22-25(34-28(26)33)21-14-13-16-7-4-5-12-20(16)23(21)30(27(22)32)18-9-2-1-3-10-18/h1-12,15,31H,13-14H2.
What are the key properties of 5-(3-fluorophenyl)sulfanyl-6-hydroxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione?
5-(3-fluorophenyl)sulfanyl-6-hydroxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione has a molecular weight of 483.52 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)sulfanyl-6-hydroxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione is sourced from PubChem (CID 59240903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).