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

C27H16F3NO4S — CID 59240933

IUPAC6-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
SMILESO=c1oc2c(c(O)c1Sc1ccccc1C(F)(F)F)c(=O)n1c3c(cccc23)CC1c1ccccc1
InChIInChI=1S/C27H16F3NO4S/c28-27(29,30)17-11-4-5-12-19(17)36-24-22(32)20-23(35-26(24)34)16-10-6-9-15-13-18(14-7-2-1-3-8-14)31(21(15)16)25(20)33/h1-12,18,32H,13H2
InChIKeyLKJHGFJVRAUJMB-UHFFFAOYSA-N
MW507.49 g/mol
LogP6.13
Rot. Bonds3

About 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

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 (PubChem CID 59240933) has the molecular formula C27H16F3NO4S and a molecular weight of 507.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID59240933
Molecular FormulaC27H16F3NO4S
Molecular Weight507.49 g/mol
Exact Mass507.08
IUPAC Name6-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
SMILESO=c1oc2c(c(O)c1Sc1ccccc1C(F)(F)F)c(=O)n1c3c(cccc23)CC1c1ccccc1
InChIInChI=1S/C27H16F3NO4S/c28-27(29,30)17-11-4-5-12-19(17)36-24-22(32)20-23(35-26(24)34)16-10-6-9-15-13-18(14-7-2-1-3-8-14)31(21(15)16)25(20)33/h1-12,18,32H,13H2
InChIKeyLKJHGFJVRAUJMB-UHFFFAOYSA-N
XLogP6.13
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.49
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1oc2c(c(O)c1Sc1ccccc1C(F)(F)F)c(=O)n1c3c(cccc23)CC1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is LKJHGFJVRAUJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F3NO4S/c28-27(29,30)17-11-4-5-12-19(17)36-24-22(32)20-23(35-26(24)34)16-10-6-9-15-13-18(14-7-2-1-3-8-14)31(21(15)16)25(20)33/h1-12,18,32H,13H2.
What are the key properties of 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?
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 has a molecular weight of 507.49 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59240933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).