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

C21H18FN5O2S — CID 164612058

IUPAC14-[(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
SMILESO=C1NCc2ccsc2C2=CN/C(=N\Cc3c(F)ccc4c3CCO4)N3C=NC1C23
InChIInChI=1S/C21H18FN5O2S/c22-15-1-2-16-12(3-5-29-16)13(15)8-24-21-25-9-14-18-17(26-10-27(18)21)20(28)23-7-11-4-6-30-19(11)14/h1-2,4,6,9-10,17-18H,3,5,7-8H2,(H,23,28)(H,24,25)
InChIKeyKOTRESBCCTWXHF-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.03
Rot. Bonds2

About 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

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 (PubChem CID 164612058) has the molecular formula C21H18FN5O2S and a molecular weight of 423.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-[(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
PubChem CID164612058
Molecular FormulaC21H18FN5O2S
Molecular Weight423.47 g/mol
Exact Mass423.12
IUPAC Name14-[(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
SMILESO=C1NCc2ccsc2C2=CN/C(=N\Cc3c(F)ccc4c3CCO4)N3C=NC1C23
InChIInChI=1S/C21H18FN5O2S/c22-15-1-2-16-12(3-5-29-16)13(15)8-24-21-25-9-14-18-17(26-10-27(18)21)20(28)23-7-11-4-6-30-19(11)14/h1-2,4,6,9-10,17-18H,3,5,7-8H2,(H,23,28)(H,24,25)
InChIKeyKOTRESBCCTWXHF-UHFFFAOYSA-N
XLogP2.03
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.03
H-Bond Donors ≤ 52
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NCc2ccsc2C2=CN/C(=N\Cc3c(F)ccc4c3CCO4)N3C=NC1C23.
What is the InChIKey of 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?
The InChIKey is KOTRESBCCTWXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2S/c22-15-1-2-16-12(3-5-29-16)13(15)8-24-21-25-9-14-18-17(26-10-27(18)21)20(28)23-7-11-4-6-30-19(11)14/h1-2,4,6,9-10,17-18H,3,5,7-8H2,(H,23,28)(H,24,25).
What are the key properties of 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?
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 has a molecular weight of 423.47 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164612058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).