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

C23H20FN5O2 — CID 164612808

IUPAC15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one
SMILESO=C1NCc2ccccc2C2=CN/C(=N\Cc3c(F)ccc4c3CCO4)N3C=NC1C23
InChIInChI=1S/C23H20FN5O2/c24-18-5-6-19-15(7-8-31-19)16(18)10-26-23-27-11-17-14-4-2-1-3-13(14)9-25-22(30)20-21(17)29(23)12-28-20/h1-6,11-12,20-21H,7-10H2,(H,25,30)(H,26,27)
InChIKeyAYLVQFCHCRRZRZ-UHFFFAOYSA-N
MW417.44 g/mol
LogP1.97
Rot. Bonds2

About 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9,12,14,16-tetrazatetracyclo[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]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one (PubChem CID 164612808) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9,12,14,16-tetrazatetracyclo[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]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one
PubChem CID164612808
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC Name15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one
SMILESO=C1NCc2ccccc2C2=CN/C(=N\Cc3c(F)ccc4c3CCO4)N3C=NC1C23
InChIInChI=1S/C23H20FN5O2/c24-18-5-6-19-15(7-8-31-19)16(18)10-26-23-27-11-17-14-4-2-1-3-13(14)9-25-22(30)20-21(17)29(23)12-28-20/h1-6,11-12,20-21H,7-10H2,(H,25,30)(H,26,27)
InChIKeyAYLVQFCHCRRZRZ-UHFFFAOYSA-N
XLogP1.97
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

5-Fluoro-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,12-pentaen-10-one
CID 164619484
6-Fluoro-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,12-pentaen-10-one
CID 164620808
14-[(5-Fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-thia-8,11,13,15-tetrazatetracyclo[8.6.1.02,6.013,17]heptadeca-1(16),2(6),4,11-tetraen-9-one
CID 164612058
16-[(5-Fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-10,13,15,17-tetrazatetracyclo[10.6.1.02,7.015,19]nonadeca-1(18),2,4,6,13-pentaen-11-one
CID 164612506
14-[(5-Fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-8,11,13,15-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,11-pentaen-9-one
CID 164613688
15-[(5-Fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-5-(trifluoromethyl)-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,12-pentaen-10-one
CID 164615476
4-Fluoro-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,12-pentaen-10-one
CID 164620266
15-[(5-Fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-4-(trifluoromethyl)-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,12-pentaen-10-one
CID 164621931
14-[(5-Fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-5-thia-8,11,13,15-tetrazatetracyclo[8.6.1.02,6.013,17]heptadeca-1(16),2(6),3,11-tetraen-9-one
CID 164627290
5-(2,4-Difluorophenyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-3-methylpyrimidin-4-one
CID 141763832
2-[(5-Fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(3-fluorophenyl)-3-methylpyrimidin-4-one
CID 141763835
3-Ethyl-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(3-fluorophenyl)pyrimidin-4-one
CID 141763840

Frequently Asked Questions

What is the IUPAC name of 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9,12,14,16-tetrazatetracyclo[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]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one (CID 164612808) is 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9,12,14,16-tetrazatetracyclo[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]-9,12,14,16-tetrazatetracyclo[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]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one is O=C1NCc2ccccc2C2=CN/C(=N\Cc3c(F)ccc4c3CCO4)N3C=NC1C23.
What is the InChIKey of 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one?
The InChIKey is AYLVQFCHCRRZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c24-18-5-6-19-15(7-8-31-19)16(18)10-26-23-27-11-17-14-4-2-1-3-13(14)9-25-22(30)20-21(17)29(23)12-28-20/h1-6,11-12,20-21H,7-10H2,(H,25,30)(H,26,27).
What are the key properties of 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9,12,14,16-tetrazatetracyclo[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]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one has a molecular weight of 417.44 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one is sourced from PubChem (CID 164612808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).