11-acetyl-5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one

C18H20F3N7O3 — CID 51352440

IUPAC11-acetyl-5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one
SMILESCC(=O)N1CCNC(=O)c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCC1
InChIInChI=1S/C18H20F3N7O3/c1-11(29)28-8-6-22-14(30)12-2-4-13(5-3-12)24-16-25-15(23-7-9-28)26-17(27-16)31-10-18(19,20)21/h2-5H,6-10H2,1H3,(H,22,30)(H2,23,24,25,26,27)
InChIKeyPHFHNZMGKSWJLO-UHFFFAOYSA-N
MW439.40 g/mol
LogP1.56
Rot. Bonds2

About 11-acetyl-5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one

11-acetyl-5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one (PubChem CID 51352440) has the molecular formula C18H20F3N7O3 and a molecular weight of 439.40 g/mol. Its IUPAC name is 11-acetyl-5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one.

Molecular Properties

Compound Name11-acetyl-5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one
PubChem CID51352440
Molecular FormulaC18H20F3N7O3
Molecular Weight439.40 g/mol
Exact Mass439.16
IUPAC Name11-acetyl-5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one
SMILESCC(=O)N1CCNC(=O)c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCC1
InChIInChI=1S/C18H20F3N7O3/c1-11(29)28-8-6-22-14(30)12-2-4-13(5-3-12)24-16-25-15(23-7-9-28)26-17(27-16)31-10-18(19,20)21/h2-5H,6-10H2,1H3,(H,22,30)(H2,23,24,25,26,27)
InChIKeyPHFHNZMGKSWJLO-UHFFFAOYSA-N
XLogP1.56
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 11-acetyl-5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-acetyl-5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one?
The IUPAC name of 11-acetyl-5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one (CID 51352440) is 11-acetyl-5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one.
What is the SMILES notation for 11-acetyl-5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one?
The canonical SMILES for 11-acetyl-5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one is CC(=O)N1CCNC(=O)c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCC1.
What is the InChIKey of 11-acetyl-5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one?
The InChIKey is PHFHNZMGKSWJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N7O3/c1-11(29)28-8-6-22-14(30)12-2-4-13(5-3-12)24-16-25-15(23-7-9-28)26-17(27-16)31-10-18(19,20)21/h2-5H,6-10H2,1H3,(H,22,30)(H2,23,24,25,26,27).
What are the key properties of 11-acetyl-5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one?
11-acetyl-5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one has a molecular weight of 439.40 g/mol, XLogP of 1.56, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-acetyl-5-(2,2,2-trifluoroethoxy)-2,4,6,8,11,14,21-heptazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-15-one is sourced from PubChem (CID 51352440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).