5-(3-fluorophenyl)sulfanyl-6-hydroxy-14-methoxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11(16),12,14-hexaene-4,8-dione

C29H20FNO5S — CID 54748995

IUPAC5-(3-fluorophenyl)sulfanyl-6-hydroxy-14-methoxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11(16),12,14-hexaene-4,8-dione
SMILESCOc1ccc2c(c1)CCc1c-2n(-c2ccccc2)c(=O)c2c(O)c(Sc3cccc(F)c3)c(=O)oc12
InChIInChI=1S/C29H20FNO5S/c1-35-19-11-13-21-16(14-19)10-12-22-24(21)31(18-7-3-2-4-8-18)28(33)23-25(32)27(29(34)36-26(22)23)37-20-9-5-6-17(30)15-20/h2-9,11,13-15,32H,10,12H2,1H3
InChIKeyJJDUNVYPDLJKRO-UHFFFAOYSA-N
MW513.55 g/mol
LogP5.71
Rot. Bonds4

About 5-(3-fluorophenyl)sulfanyl-6-hydroxy-14-methoxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11(16),12,14-hexaene-4,8-dione

5-(3-fluorophenyl)sulfanyl-6-hydroxy-14-methoxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11(16),12,14-hexaene-4,8-dione (PubChem CID 54748995) has the molecular formula C29H20FNO5S and a molecular weight of 513.55 g/mol. Its IUPAC name is 5-(3-fluorophenyl)sulfanyl-6-hydroxy-14-methoxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11(16),12,14-hexaene-4,8-dione.

Molecular Properties

Compound Name5-(3-fluorophenyl)sulfanyl-6-hydroxy-14-methoxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11(16),12,14-hexaene-4,8-dione
PubChem CID54748995
Molecular FormulaC29H20FNO5S
Molecular Weight513.55 g/mol
Exact Mass513.10
IUPAC Name5-(3-fluorophenyl)sulfanyl-6-hydroxy-14-methoxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11(16),12,14-hexaene-4,8-dione
SMILESCOc1ccc2c(c1)CCc1c-2n(-c2ccccc2)c(=O)c2c(O)c(Sc3cccc(F)c3)c(=O)oc12
InChIInChI=1S/C29H20FNO5S/c1-35-19-11-13-21-16(14-19)10-12-22-24(21)31(18-7-3-2-4-8-18)28(33)23-25(32)27(29(34)36-26(22)23)37-20-9-5-6-17(30)15-20/h2-9,11,13-15,32H,10,12H2,1H3
InChIKeyJJDUNVYPDLJKRO-UHFFFAOYSA-N
XLogP5.71
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(3-fluorophenyl)sulfanyl-6-hydroxy-14-methoxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11(16),12,14-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-14-methoxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11(16),12,14-hexaene-4,8-dione?
The IUPAC name of 5-(3-fluorophenyl)sulfanyl-6-hydroxy-14-methoxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11(16),12,14-hexaene-4,8-dione (CID 54748995) is 5-(3-fluorophenyl)sulfanyl-6-hydroxy-14-methoxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11(16),12,14-hexaene-4,8-dione.
What is the SMILES notation for 5-(3-fluorophenyl)sulfanyl-6-hydroxy-14-methoxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11(16),12,14-hexaene-4,8-dione?
The canonical SMILES for 5-(3-fluorophenyl)sulfanyl-6-hydroxy-14-methoxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11(16),12,14-hexaene-4,8-dione is COc1ccc2c(c1)CCc1c-2n(-c2ccccc2)c(=O)c2c(O)c(Sc3cccc(F)c3)c(=O)oc12.
What is the InChIKey of 5-(3-fluorophenyl)sulfanyl-6-hydroxy-14-methoxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11(16),12,14-hexaene-4,8-dione?
The InChIKey is JJDUNVYPDLJKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20FNO5S/c1-35-19-11-13-21-16(14-19)10-12-22-24(21)31(18-7-3-2-4-8-18)28(33)23-25(32)27(29(34)36-26(22)23)37-20-9-5-6-17(30)15-20/h2-9,11,13-15,32H,10,12H2,1H3.
What are the key properties of 5-(3-fluorophenyl)sulfanyl-6-hydroxy-14-methoxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11(16),12,14-hexaene-4,8-dione?
5-(3-fluorophenyl)sulfanyl-6-hydroxy-14-methoxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11(16),12,14-hexaene-4,8-dione has a molecular weight of 513.55 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)sulfanyl-6-hydroxy-14-methoxy-9-phenyl-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),5,11(16),12,14-hexaene-4,8-dione is sourced from PubChem (CID 54748995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).