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

C23H19F2N5O2 — CID 164620266

IUPAC4-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
SMILESO=C1NCc2ccc(F)cc2C2=CN/C(=N\Cc3c(F)ccc4c3CCO4)N3C=NC1C23
InChIInChI=1S/C23H19F2N5O2/c24-13-2-1-12-8-26-22(31)20-21-17(15(12)7-13)10-28-23(30(21)11-29-20)27-9-16-14-5-6-32-19(14)4-3-18(16)25/h1-4,7,10-11,20-21H,5-6,8-9H2,(H,26,31)(H,27,28)
InChIKeyYQQOIAWTXHSYGP-UHFFFAOYSA-N
MW435.43 g/mol
LogP2.11
Rot. Bonds2

About 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

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 (PubChem CID 164620266) has the molecular formula C23H19F2N5O2 and a molecular weight of 435.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID164620266
Molecular FormulaC23H19F2N5O2
Molecular Weight435.43 g/mol
Exact Mass435.15
IUPAC Name4-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
SMILESO=C1NCc2ccc(F)cc2C2=CN/C(=N\Cc3c(F)ccc4c3CCO4)N3C=NC1C23
InChIInChI=1S/C23H19F2N5O2/c24-13-2-1-12-8-26-22(31)20-21-17(15(12)7-13)10-28-23(30(21)11-29-20)27-9-16-14-5-6-32-19(14)4-3-18(16)25/h1-4,7,10-11,20-21H,5-6,8-9H2,(H,26,31)(H,27,28)
InChIKeyYQQOIAWTXHSYGP-UHFFFAOYSA-N
XLogP2.11
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NCc2ccc(F)cc2C2=CN/C(=N\Cc3c(F)ccc4c3CCO4)N3C=NC1C23.
What is the InChIKey of 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?
The InChIKey is YQQOIAWTXHSYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O2/c24-13-2-1-12-8-26-22(31)20-21-17(15(12)7-13)10-28-23(30(21)11-29-20)27-9-16-14-5-6-32-19(14)4-3-18(16)25/h1-4,7,10-11,20-21H,5-6,8-9H2,(H,26,31)(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 435.43 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164620266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).