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

C27H18FNO4S — CID 59240754

About 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

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 (PubChem CID 59240754) has the molecular formula C27H18FNO4S and a molecular weight of 471.51 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59240754
• Molecular Formula: C27H18FNO4S
• Molecular Weight: 471.51 g/mol
• Exact Mass: 471.09
• IUPAC Name: 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
• SMILES: Cc1ccc(Sc2c(O)c3c(=O)n4c5c(cccc5c3oc2=O)CC4c2ccc(F)cc2)cc1
• InChI: InChI=1S/C27H18FNO4S/c1-14-5-11-18(12-6-14)34-25-23(30)21-24(33-27(25)32)19-4-2-3-16-13-20(29(22(16)19)26(21)31)15-7-9-17(28)10-8-15/h2-12,20,30H,13H2,1H3
• InChIKey: CMQRCGOOTFDFJZ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 72.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.51
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc(Sc2c(O)c3c(=O)n4c5c(cccc5c3oc2=O)CC4c2ccc(F)cc2)cc1.

What is the InChIKey of 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?

The InChIKey is CMQRCGOOTFDFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18FNO4S/c1-14-5-11-18(12-6-14)34-25-23(30)21-24(33-27(25)32)19-4-2-3-16-13-20(29(22(16)19)26(21)31)15-7-9-17(28)10-8-15/h2-12,20,30H,13H2,1H3.

What are the key properties of 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?

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 has a molecular weight of 471.51 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 59240754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).