9-ethyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one

C25H22F4N6O2 — CID 164626594

IUPAC9-ethyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one
SMILESCCN1Cc2cc(C(F)(F)F)ncc2C2=CN/C(=N\Cc3c(F)ccc4c3CCO4)N3C=NC(C1=O)C23
InChIInChI=1S/C25H22F4N6O2/c1-2-34-11-13-7-20(25(27,28)29)30-8-15(13)17-10-32-24(35-12-33-21(22(17)35)23(34)36)31-9-16-14-5-6-37-19(14)4-3-18(16)26/h3-4,7-8,10,12,21-22H,2,5-6,9,11H2,1H3,(H,31,32)
InChIKeyYTXJETGIIMBPKL-UHFFFAOYSA-N
MW514.48 g/mol
LogP3.12
Rot. Bonds3

About 9-ethyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one

9-ethyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one (PubChem CID 164626594) has the molecular formula C25H22F4N6O2 and a molecular weight of 514.48 g/mol. Its IUPAC name is 9-ethyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one.

Molecular Properties

Compound Name9-ethyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one
PubChem CID164626594
Molecular FormulaC25H22F4N6O2
Molecular Weight514.48 g/mol
Exact Mass514.17
IUPAC Name9-ethyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one
SMILESCCN1Cc2cc(C(F)(F)F)ncc2C2=CN/C(=N\Cc3c(F)ccc4c3CCO4)N3C=NC(C1=O)C23
InChIInChI=1S/C25H22F4N6O2/c1-2-34-11-13-7-20(25(27,28)29)30-8-15(13)17-10-32-24(35-12-33-21(22(17)35)23(34)36)31-9-16-14-5-6-37-19(14)4-3-18(16)26/h3-4,7-8,10,12,21-22H,2,5-6,9,11H2,1H3,(H,31,32)
InChIKeyYTXJETGIIMBPKL-UHFFFAOYSA-N
XLogP3.12
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one?
The IUPAC name of 9-ethyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one (CID 164626594) is 9-ethyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one.
What is the SMILES notation for 9-ethyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one?
The canonical SMILES for 9-ethyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one is CCN1Cc2cc(C(F)(F)F)ncc2C2=CN/C(=N\Cc3c(F)ccc4c3CCO4)N3C=NC(C1=O)C23.
What is the InChIKey of 9-ethyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one?
The InChIKey is YTXJETGIIMBPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N6O2/c1-2-34-11-13-7-20(25(27,28)29)30-8-15(13)17-10-32-24(35-12-33-21(22(17)35)23(34)36)31-9-16-14-5-6-37-19(14)4-3-18(16)26/h3-4,7-8,10,12,21-22H,2,5-6,9,11H2,1H3,(H,31,32).
What are the key properties of 9-ethyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one?
9-ethyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one has a molecular weight of 514.48 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one is sourced from PubChem (CID 164626594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).