15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,12-pentaen-10-one

C22H19FN6O2 — CID 164620389

IUPAC15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,12-pentaen-10-one
SMILESO=C1NCc2ncccc2C2=CN/C(=N\Cc3c(F)ccc4c3CCO4)N3C=NC1C23
InChIInChI=1S/C22H19FN6O2/c23-16-3-4-18-13(5-7-31-18)14(16)8-26-22-27-9-15-12-2-1-6-24-17(12)10-25-21(30)19-20(15)29(22)11-28-19/h1-4,6,9,11,19-20H,5,7-8,10H2,(H,25,30)(H,26,27)
InChIKeyPASJKDJKHUMPKM-UHFFFAOYSA-N
MW418.43 g/mol
LogP1.37
Rot. Bonds2

About 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,12-pentaen-10-one

15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,12-pentaen-10-one (PubChem CID 164620389) has the molecular formula C22H19FN6O2 and a molecular weight of 418.43 g/mol. Its IUPAC name is 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,12-pentaen-10-one.

Molecular Properties

Compound Name15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,12-pentaen-10-one
PubChem CID164620389
Molecular FormulaC22H19FN6O2
Molecular Weight418.43 g/mol
Exact Mass418.16
IUPAC Name15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,12-pentaen-10-one
SMILESO=C1NCc2ncccc2C2=CN/C(=N\Cc3c(F)ccc4c3CCO4)N3C=NC1C23
InChIInChI=1S/C22H19FN6O2/c23-16-3-4-18-13(5-7-31-18)14(16)8-26-22-27-9-15-12-2-1-6-24-17(12)10-25-21(30)19-20(15)29(22)11-28-19/h1-4,6,9,11,19-20H,5,7-8,10H2,(H,25,30)(H,26,27)
InChIKeyPASJKDJKHUMPKM-UHFFFAOYSA-N
XLogP1.37
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 51.37
H-Bond Donors ≤ 52
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]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,12-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]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,12-pentaen-10-one?
The IUPAC name of 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,12-pentaen-10-one (CID 164620389) is 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,12-pentaen-10-one.
What is the SMILES notation for 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,12-pentaen-10-one?
The canonical SMILES for 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,12-pentaen-10-one is O=C1NCc2ncccc2C2=CN/C(=N\Cc3c(F)ccc4c3CCO4)N3C=NC1C23.
What is the InChIKey of 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,12-pentaen-10-one?
The InChIKey is PASJKDJKHUMPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O2/c23-16-3-4-18-13(5-7-31-18)14(16)8-26-22-27-9-15-12-2-1-6-24-17(12)10-25-21(30)19-20(15)29(22)11-28-19/h1-4,6,9,11,19-20H,5,7-8,10H2,(H,25,30)(H,26,27).
What are the key properties of 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,12-pentaen-10-one?
15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,12-pentaen-10-one has a molecular weight of 418.43 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 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]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,12-pentaen-10-one is sourced from PubChem (CID 164620389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).