6-hydroxy-10-methyl-5-[3-(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

C22H14F3NO4S — CID 59241612

About 6-hydroxy-10-methyl-5-[3-(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

6-hydroxy-10-methyl-5-[3-(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 (PubChem CID 59241612) has the molecular formula C22H14F3NO4S and a molecular weight of 445.42 g/mol. Its IUPAC name is 6-hydroxy-10-methyl-5-[3-(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.

Molecular Properties

• Compound Name: 6-hydroxy-10-methyl-5-[3-(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
• PubChem CID: 59241612
• Molecular Formula: C22H14F3NO4S
• Molecular Weight: 445.42 g/mol
• Exact Mass: 445.06
• IUPAC Name: 6-hydroxy-10-methyl-5-[3-(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
• SMILES: CC1Cc2cccc3c4oc(=O)c(Sc5cccc(C(F)(F)F)c5)c(O)c4c(=O)n1c23
• InChI: InChI=1S/C22H14F3NO4S/c1-10-8-11-4-2-7-14-16(11)26(10)20(28)15-17(27)19(21(29)30-18(14)15)31-13-6-3-5-12(9-13)22(23,24)25/h2-7,9-10,27H,8H2,1H3
• InChIKey: RKARKHJYNUMIGE-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 72.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.42
LogP ≤ 5	5.10
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 6-hydroxy-10-methyl-5-[3-(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?

The IUPAC name of 6-hydroxy-10-methyl-5-[3-(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 59241612) is 6-hydroxy-10-methyl-5-[3-(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.

What is the SMILES notation for 6-hydroxy-10-methyl-5-[3-(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?

The canonical SMILES for 6-hydroxy-10-methyl-5-[3-(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 is CC1Cc2cccc3c4oc(=O)c(Sc5cccc(C(F)(F)F)c5)c(O)c4c(=O)n1c23.

What is the InChIKey of 6-hydroxy-10-methyl-5-[3-(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?

The InChIKey is RKARKHJYNUMIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3NO4S/c1-10-8-11-4-2-7-14-16(11)26(10)20(28)15-17(27)19(21(29)30-18(14)15)31-13-6-3-5-12(9-13)22(23,24)25/h2-7,9-10,27H,8H2,1H3.

What are the key properties of 6-hydroxy-10-methyl-5-[3-(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?

6-hydroxy-10-methyl-5-[3-(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 has a molecular weight of 445.42 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-10-methyl-5-[3-(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 is sourced from PubChem (CID 59241612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).