2-(4-fluoro-3-isocyanophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene

C25H17FN4 — CID 58224972

IUPAC2-(4-fluoro-3-isocyanophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene
SMILES[C-]#[N+]c1cc(C2c3cccc(n3)Cc3cccc(n3)Cc3cccc2n3)ccc1F
InChIInChI=1S/C25H17FN4/c1-27-24-13-16(11-12-21(24)26)25-22-9-3-7-19(29-22)14-17-5-2-6-18(28-17)15-20-8-4-10-23(25)30-20/h2-13,25H,14-15H2
InChIKeyIXBVCOAOXNUVJN-UHFFFAOYSA-N
MW392.44 g/mol
LogP5.24
Rot. Bonds1

About 2-(4-fluoro-3-isocyanophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene

2-(4-fluoro-3-isocyanophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene (PubChem CID 58224972) has the molecular formula C25H17FN4 and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-(4-fluoro-3-isocyanophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene.

Molecular Properties

Compound Name2-(4-fluoro-3-isocyanophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene
PubChem CID58224972
Molecular FormulaC25H17FN4
Molecular Weight392.44 g/mol
Exact Mass392.14
IUPAC Name2-(4-fluoro-3-isocyanophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene
SMILES[C-]#[N+]c1cc(C2c3cccc(n3)Cc3cccc(n3)Cc3cccc2n3)ccc1F
InChIInChI=1S/C25H17FN4/c1-27-24-13-16(11-12-21(24)26)25-22-9-3-7-19(29-22)14-17-5-2-6-18(28-17)15-20-8-4-10-23(25)30-20/h2-13,25H,14-15H2
InChIKeyIXBVCOAOXNUVJN-UHFFFAOYSA-N
XLogP5.24
TPSA43.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.44
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-fluoro-3-isocyanophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-isocyanophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene?
The IUPAC name of 2-(4-fluoro-3-isocyanophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene (CID 58224972) is 2-(4-fluoro-3-isocyanophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene.
What is the SMILES notation for 2-(4-fluoro-3-isocyanophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene?
The canonical SMILES for 2-(4-fluoro-3-isocyanophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene is [C-]#[N+]c1cc(C2c3cccc(n3)Cc3cccc(n3)Cc3cccc2n3)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-isocyanophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene?
The InChIKey is IXBVCOAOXNUVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN4/c1-27-24-13-16(11-12-21(24)26)25-22-9-3-7-19(29-22)14-17-5-2-6-18(28-17)15-20-8-4-10-23(25)30-20/h2-13,25H,14-15H2.
What are the key properties of 2-(4-fluoro-3-isocyanophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene?
2-(4-fluoro-3-isocyanophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene has a molecular weight of 392.44 g/mol, XLogP of 5.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-isocyanophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9(20),10,12,15(19),16-nonaene is sourced from PubChem (CID 58224972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).