17-(trifluoromethyl)-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione

C19H9F3N2O2 — CID 11759995

IUPAC17-(trifluoromethyl)-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione
SMILESO=C1NC(=O)c2c1c1ccccc1c1[nH]c3cc(C(F)(F)F)ccc3c21
InChIInChI=1S/C19H9F3N2O2/c20-19(21,22)8-5-6-11-12(7-8)23-16-10-4-2-1-3-9(10)14-15(13(11)16)18(26)24-17(14)25/h1-7,23H,(H,24,25,26)
InChIKeyQQLGFAZNPMWUAB-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.38
Rot. Bonds

About 17-(trifluoromethyl)-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione

17-(trifluoromethyl)-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione (PubChem CID 11759995) has the molecular formula C19H9F3N2O2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 17-(trifluoromethyl)-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione.

Molecular Properties

Compound Name17-(trifluoromethyl)-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione
PubChem CID11759995
Molecular FormulaC19H9F3N2O2
Molecular Weight354.29 g/mol
Exact Mass354.06
IUPAC Name17-(trifluoromethyl)-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione
SMILESO=C1NC(=O)c2c1c1ccccc1c1[nH]c3cc(C(F)(F)F)ccc3c21
InChIInChI=1S/C19H9F3N2O2/c20-19(21,22)8-5-6-11-12(7-8)23-16-10-4-2-1-3-9(10)14-15(13(11)16)18(26)24-17(14)25/h1-7,23H,(H,24,25,26)
InChIKeyQQLGFAZNPMWUAB-UHFFFAOYSA-N
XLogP4.38
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-(trifluoromethyl)-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(trifluoromethyl)-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione?
The IUPAC name of 17-(trifluoromethyl)-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione (CID 11759995) is 17-(trifluoromethyl)-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione.
What is the SMILES notation for 17-(trifluoromethyl)-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione?
The canonical SMILES for 17-(trifluoromethyl)-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione is O=C1NC(=O)c2c1c1ccccc1c1[nH]c3cc(C(F)(F)F)ccc3c21.
What is the InChIKey of 17-(trifluoromethyl)-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione?
The InChIKey is QQLGFAZNPMWUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F3N2O2/c20-19(21,22)8-5-6-11-12(7-8)23-16-10-4-2-1-3-9(10)14-15(13(11)16)18(26)24-17(14)25/h1-7,23H,(H,24,25,26).
What are the key properties of 17-(trifluoromethyl)-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione?
17-(trifluoromethyl)-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione has a molecular weight of 354.29 g/mol, XLogP of 4.38, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(trifluoromethyl)-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15(20),16,18-octaene-3,5-dione is sourced from PubChem (CID 11759995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).