10-(4-fluorophenyl)-5-(2-fluorophenyl)sulfanyl-6-hydroxy-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione

C26H15F2NO4S — CID 59240781

IUPAC10-(4-fluorophenyl)-5-(2-fluorophenyl)sulfanyl-6-hydroxy-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione
SMILESO=c1oc2c(c(O)c1Sc1ccccc1F)c(=O)n1c3c(cccc23)CC1c1ccc(F)cc1
InChIInChI=1S/C26H15F2NO4S/c27-15-10-8-13(9-11-15)18-12-14-4-3-5-16-21(14)29(18)25(31)20-22(30)24(26(32)33-23(16)20)34-19-7-2-1-6-17(19)28/h1-11,18,30H,12H2
InChIKeyUJSILXVOFDKVRV-UHFFFAOYSA-N
MW475.47 g/mol
LogP5.39
Rot. Bonds3

About 10-(4-fluorophenyl)-5-(2-fluorophenyl)sulfanyl-6-hydroxy-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione

10-(4-fluorophenyl)-5-(2-fluorophenyl)sulfanyl-6-hydroxy-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione (PubChem CID 59240781) has the molecular formula C26H15F2NO4S and a molecular weight of 475.47 g/mol. Its IUPAC name is 10-(4-fluorophenyl)-5-(2-fluorophenyl)sulfanyl-6-hydroxy-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione.

Molecular Properties

Compound Name10-(4-fluorophenyl)-5-(2-fluorophenyl)sulfanyl-6-hydroxy-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione
PubChem CID59240781
Molecular FormulaC26H15F2NO4S
Molecular Weight475.47 g/mol
Exact Mass475.07
IUPAC Name10-(4-fluorophenyl)-5-(2-fluorophenyl)sulfanyl-6-hydroxy-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione
SMILESO=c1oc2c(c(O)c1Sc1ccccc1F)c(=O)n1c3c(cccc23)CC1c1ccc(F)cc1
InChIInChI=1S/C26H15F2NO4S/c27-15-10-8-13(9-11-15)18-12-14-4-3-5-16-21(14)29(18)25(31)20-22(30)24(26(32)33-23(16)20)34-19-7-2-1-6-17(19)28/h1-11,18,30H,12H2
InChIKeyUJSILXVOFDKVRV-UHFFFAOYSA-N
XLogP5.39
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10-(4-fluorophenyl)-5-(2-fluorophenyl)sulfanyl-6-hydroxy-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-fluorophenyl)-5-(2-fluorophenyl)sulfanyl-6-hydroxy-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione?
The IUPAC name of 10-(4-fluorophenyl)-5-(2-fluorophenyl)sulfanyl-6-hydroxy-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione (CID 59240781) is 10-(4-fluorophenyl)-5-(2-fluorophenyl)sulfanyl-6-hydroxy-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione.
What is the SMILES notation for 10-(4-fluorophenyl)-5-(2-fluorophenyl)sulfanyl-6-hydroxy-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione?
The canonical SMILES for 10-(4-fluorophenyl)-5-(2-fluorophenyl)sulfanyl-6-hydroxy-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione is O=c1oc2c(c(O)c1Sc1ccccc1F)c(=O)n1c3c(cccc23)CC1c1ccc(F)cc1.
What is the InChIKey of 10-(4-fluorophenyl)-5-(2-fluorophenyl)sulfanyl-6-hydroxy-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione?
The InChIKey is UJSILXVOFDKVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F2NO4S/c27-15-10-8-13(9-11-15)18-12-14-4-3-5-16-21(14)29(18)25(31)20-22(30)24(26(32)33-23(16)20)34-19-7-2-1-6-17(19)28/h1-11,18,30H,12H2.
What are the key properties of 10-(4-fluorophenyl)-5-(2-fluorophenyl)sulfanyl-6-hydroxy-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione?
10-(4-fluorophenyl)-5-(2-fluorophenyl)sulfanyl-6-hydroxy-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione has a molecular weight of 475.47 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-fluorophenyl)-5-(2-fluorophenyl)sulfanyl-6-hydroxy-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione is sourced from PubChem (CID 59240781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).