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

C22H18FN5O2 — CID 164613688

IUPAC14-[(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
SMILESO=C1Nc2ccccc2C2=CN/C(=N\Cc3c(F)ccc4c3CCO4)N3C=NC1C23
InChIInChI=1S/C22H18FN5O2/c23-16-5-6-18-13(7-8-30-18)14(16)9-24-22-25-10-15-12-3-1-2-4-17(12)27-21(29)19-20(15)28(22)11-26-19/h1-6,10-11,19-20H,7-9H2,(H,24,25)(H,27,29)
InChIKeyXMSRBBZGAAAAQD-UHFFFAOYSA-N
MW403.42 g/mol
LogP2.29
Rot. Bonds2

About 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

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 (PubChem CID 164613688) has the molecular formula C22H18FN5O2 and a molecular weight of 403.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-[(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
PubChem CID164613688
Molecular FormulaC22H18FN5O2
Molecular Weight403.42 g/mol
Exact Mass403.14
IUPAC Name14-[(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
SMILESO=C1Nc2ccccc2C2=CN/C(=N\Cc3c(F)ccc4c3CCO4)N3C=NC1C23
InChIInChI=1S/C22H18FN5O2/c23-16-5-6-18-13(7-8-30-18)14(16)9-24-22-25-10-15-12-3-1-2-4-17(12)27-21(29)19-20(15)28(22)11-26-19/h1-6,10-11,19-20H,7-9H2,(H,24,25)(H,27,29)
InChIKeyXMSRBBZGAAAAQD-UHFFFAOYSA-N
XLogP2.29
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1Nc2ccccc2C2=CN/C(=N\Cc3c(F)ccc4c3CCO4)N3C=NC1C23.
What is the InChIKey of 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?
The InChIKey is XMSRBBZGAAAAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2/c23-16-5-6-18-13(7-8-30-18)14(16)9-24-22-25-10-15-12-3-1-2-4-17(12)27-21(29)19-20(15)28(22)11-26-19/h1-6,10-11,19-20H,7-9H2,(H,24,25)(H,27,29).
What are the key properties of 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?
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 has a molecular weight of 403.42 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164613688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).