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

C28H17F2NO4S — CID 59241414

IUPAC9-(4-fluorophenyl)-5-(4-fluorophenyl)sulfanyl-6-hydroxy-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(-c4ccc(F)cc4)c(=O)c2c(O)c1Sc1ccc(F)cc1)-c1ccccc1CC3
InChIInChI=1S/C28H17F2NO4S/c29-16-6-10-18(11-7-16)31-23-20-4-2-1-3-15(20)5-14-21(23)25-22(27(31)33)24(32)26(28(34)35-25)36-19-12-8-17(30)9-13-19/h1-4,6-13,32H,5,14H2
InChIKeyJNYNBUGYNFJXPX-UHFFFAOYSA-N
MW501.51 g/mol
LogP5.84
Rot. Bonds3

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

9-(4-fluorophenyl)-5-(4-fluorophenyl)sulfanyl-6-hydroxy-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 59241414) has the molecular formula C28H17F2NO4S and a molecular weight of 501.51 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-5-(4-fluorophenyl)sulfanyl-6-hydroxy-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 Name9-(4-fluorophenyl)-5-(4-fluorophenyl)sulfanyl-6-hydroxy-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 CID59241414
Molecular FormulaC28H17F2NO4S
Molecular Weight501.51 g/mol
Exact Mass501.08
IUPAC Name9-(4-fluorophenyl)-5-(4-fluorophenyl)sulfanyl-6-hydroxy-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(-c4ccc(F)cc4)c(=O)c2c(O)c1Sc1ccc(F)cc1)-c1ccccc1CC3
InChIInChI=1S/C28H17F2NO4S/c29-16-6-10-18(11-7-16)31-23-20-4-2-1-3-15(20)5-14-21(23)25-22(27(31)33)24(32)26(28(34)35-25)36-19-12-8-17(30)9-13-19/h1-4,6-13,32H,5,14H2
InChIKeyJNYNBUGYNFJXPX-UHFFFAOYSA-N
XLogP5.84
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-(4-fluorophenyl)-5-(4-fluorophenyl)sulfanyl-6-hydroxy-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 9-(4-fluorophenyl)-5-(4-fluorophenyl)sulfanyl-6-hydroxy-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 9-(4-fluorophenyl)-5-(4-fluorophenyl)sulfanyl-6-hydroxy-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 59241414) is 9-(4-fluorophenyl)-5-(4-fluorophenyl)sulfanyl-6-hydroxy-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 9-(4-fluorophenyl)-5-(4-fluorophenyl)sulfanyl-6-hydroxy-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 9-(4-fluorophenyl)-5-(4-fluorophenyl)sulfanyl-6-hydroxy-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(-c4ccc(F)cc4)c(=O)c2c(O)c1Sc1ccc(F)cc1)-c1ccccc1CC3.
What is the InChIKey of 9-(4-fluorophenyl)-5-(4-fluorophenyl)sulfanyl-6-hydroxy-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 JNYNBUGYNFJXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F2NO4S/c29-16-6-10-18(11-7-16)31-23-20-4-2-1-3-15(20)5-14-21(23)25-22(27(31)33)24(32)26(28(34)35-25)36-19-12-8-17(30)9-13-19/h1-4,6-13,32H,5,14H2.
What are the key properties of 9-(4-fluorophenyl)-5-(4-fluorophenyl)sulfanyl-6-hydroxy-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11,13,15-hexaene-4,8-dione?
9-(4-fluorophenyl)-5-(4-fluorophenyl)sulfanyl-6-hydroxy-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 501.51 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-5-(4-fluorophenyl)sulfanyl-6-hydroxy-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 59241414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).