5-(3-chlorophenyl)sulfanyl-10-(4-fluorophenyl)-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

C26H15ClFNO4S — CID 59240904

IUPAC5-(3-chlorophenyl)sulfanyl-10-(4-fluorophenyl)-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)c1Sc1cccc(Cl)c1)c(=O)n1c3c(cccc23)CC1c1ccc(F)cc1
InChIInChI=1S/C26H15ClFNO4S/c27-15-4-2-5-17(12-15)34-24-22(30)20-23(33-26(24)32)18-6-1-3-14-11-19(29(21(14)18)25(20)31)13-7-9-16(28)10-8-13/h1-10,12,19,30H,11H2
InChIKeyWJWCVKYGUXJYGM-UHFFFAOYSA-N
MW491.93 g/mol
LogP5.90
Rot. Bonds3

About 5-(3-chlorophenyl)sulfanyl-10-(4-fluorophenyl)-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

5-(3-chlorophenyl)sulfanyl-10-(4-fluorophenyl)-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 59240904) has the molecular formula C26H15ClFNO4S and a molecular weight of 491.93 g/mol. Its IUPAC name is 5-(3-chlorophenyl)sulfanyl-10-(4-fluorophenyl)-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 Name5-(3-chlorophenyl)sulfanyl-10-(4-fluorophenyl)-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 CID59240904
Molecular FormulaC26H15ClFNO4S
Molecular Weight491.93 g/mol
Exact Mass491.04
IUPAC Name5-(3-chlorophenyl)sulfanyl-10-(4-fluorophenyl)-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)c1Sc1cccc(Cl)c1)c(=O)n1c3c(cccc23)CC1c1ccc(F)cc1
InChIInChI=1S/C26H15ClFNO4S/c27-15-4-2-5-17(12-15)34-24-22(30)20-23(33-26(24)32)18-6-1-3-14-11-19(29(21(14)18)25(20)31)13-7-9-16(28)10-8-13/h1-10,12,19,30H,11H2
InChIKeyWJWCVKYGUXJYGM-UHFFFAOYSA-N
XLogP5.90
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.93
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(3-chlorophenyl)sulfanyl-10-(4-fluorophenyl)-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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Related Compounds

10-(4-Fluorophenyl)-6-hydroxy-5-(4-methylphenyl)sulfanyl-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 59240754
8-Chloro-3-(4-ethylphenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
CID 59240764
8-Chloro-6-[(4-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59240778
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
3-(3-Chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
CID 59240797
6-(3-Chlorophenyl)sulfanyl-7-hydroxy-14-(trifluoromethyl)spiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione
CID 59240800
8-Chloro-6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
CID 59240813
3-(4-Chlorophenyl)sulfanyl-6-[(2-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
CID 59240828
6-[(3-Fluorophenyl)methyl]-4-hydroxy-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59240850
3-(3-Chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59240891
6-[(2-Fluorophenyl)methyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
CID 59240925
6-Hydroxy-10-phenyl-5-[2-(trifluoromethyl)phenyl]sulfanyl-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 59240933

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)sulfanyl-10-(4-fluorophenyl)-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 5-(3-chlorophenyl)sulfanyl-10-(4-fluorophenyl)-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 59240904) is 5-(3-chlorophenyl)sulfanyl-10-(4-fluorophenyl)-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 5-(3-chlorophenyl)sulfanyl-10-(4-fluorophenyl)-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 5-(3-chlorophenyl)sulfanyl-10-(4-fluorophenyl)-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)c1Sc1cccc(Cl)c1)c(=O)n1c3c(cccc23)CC1c1ccc(F)cc1.
What is the InChIKey of 5-(3-chlorophenyl)sulfanyl-10-(4-fluorophenyl)-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 WJWCVKYGUXJYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15ClFNO4S/c27-15-4-2-5-17(12-15)34-24-22(30)20-23(33-26(24)32)18-6-1-3-14-11-19(29(21(14)18)25(20)31)13-7-9-16(28)10-8-13/h1-10,12,19,30H,11H2.
What are the key properties of 5-(3-chlorophenyl)sulfanyl-10-(4-fluorophenyl)-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?
5-(3-chlorophenyl)sulfanyl-10-(4-fluorophenyl)-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 491.93 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)sulfanyl-10-(4-fluorophenyl)-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 59240904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).