15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-propan-2-yl-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

C26H24F4N6O2 — CID 164622005

IUPAC15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-propan-2-yl-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
SMILESCC(C)N1Cc2cc(C(F)(F)F)ncc2C2=CN/C(=N\Cc3c(F)ccc4c3CCO4)N3C=NC(C1=O)C23
InChIInChI=1S/C26H24F4N6O2/c1-13(2)35-11-14-7-21(26(28,29)30)31-8-16(14)18-10-33-25(36-12-34-22(23(18)36)24(35)37)32-9-17-15-5-6-38-20(15)4-3-19(17)27/h3-4,7-8,10,12-13,22-23H,5-6,9,11H2,1-2H3,(H,32,33)
InChIKeyBNVSAXDUUSCZQU-UHFFFAOYSA-N
MW528.51 g/mol
LogP3.51
Rot. Bonds3

About 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-propan-2-yl-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

15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-propan-2-yl-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 164622005) has the molecular formula C26H24F4N6O2 and a molecular weight of 528.51 g/mol. Its IUPAC name is 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-propan-2-yl-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 Name15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-propan-2-yl-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 CID164622005
Molecular FormulaC26H24F4N6O2
Molecular Weight528.51 g/mol
Exact Mass528.19
IUPAC Name15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-propan-2-yl-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
SMILESCC(C)N1Cc2cc(C(F)(F)F)ncc2C2=CN/C(=N\Cc3c(F)ccc4c3CCO4)N3C=NC(C1=O)C23
InChIInChI=1S/C26H24F4N6O2/c1-13(2)35-11-14-7-21(26(28,29)30)31-8-16(14)18-10-33-25(36-12-34-22(23(18)36)24(35)37)32-9-17-15-5-6-38-20(15)4-3-19(17)27/h3-4,7-8,10,12-13,22-23H,5-6,9,11H2,1-2H3,(H,32,33)
InChIKeyBNVSAXDUUSCZQU-UHFFFAOYSA-N
XLogP3.51
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-propan-2-yl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-propan-2-yl-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 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-propan-2-yl-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 164622005) is 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-propan-2-yl-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 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-propan-2-yl-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 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-propan-2-yl-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 CC(C)N1Cc2cc(C(F)(F)F)ncc2C2=CN/C(=N\Cc3c(F)ccc4c3CCO4)N3C=NC(C1=O)C23.
What is the InChIKey of 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-propan-2-yl-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 BNVSAXDUUSCZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N6O2/c1-13(2)35-11-14-7-21(26(28,29)30)31-8-16(14)18-10-33-25(36-12-34-22(23(18)36)24(35)37)32-9-17-15-5-6-38-20(15)4-3-19(17)27/h3-4,7-8,10,12-13,22-23H,5-6,9,11H2,1-2H3,(H,32,33).
What are the key properties of 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-propan-2-yl-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?
15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-propan-2-yl-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 528.51 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-propan-2-yl-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 164622005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).