15-fluoro-5-[2-(3-propan-2-ylphenyl)ethynyl]-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

C23H18FN5 — CID 11523818

IUPAC15-fluoro-5-[2-(3-propan-2-ylphenyl)ethynyl]-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCC(C)c1cccc(C#Cc2ncn3c2Cn2ncnc2-c2cc(F)ccc2-3)c1
InChIInChI=1S/C23H18FN5/c1-15(2)17-5-3-4-16(10-17)6-8-20-22-12-29-23(25-13-27-29)19-11-18(24)7-9-21(19)28(22)14-26-20/h3-5,7,9-11,13-15H,12H2,1-2H3
InChIKeyRXOBYCNIIKRJFN-UHFFFAOYSA-N
MW383.43 g/mol
LogP4.15
Rot. Bonds1

About 15-fluoro-5-[2-(3-propan-2-ylphenyl)ethynyl]-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

15-fluoro-5-[2-(3-propan-2-ylphenyl)ethynyl]-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (PubChem CID 11523818) has the molecular formula C23H18FN5 and a molecular weight of 383.43 g/mol. Its IUPAC name is 15-fluoro-5-[2-(3-propan-2-ylphenyl)ethynyl]-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.

Molecular Properties

Compound Name15-fluoro-5-[2-(3-propan-2-ylphenyl)ethynyl]-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
PubChem CID11523818
Molecular FormulaC23H18FN5
Molecular Weight383.43 g/mol
Exact Mass383.15
IUPAC Name15-fluoro-5-[2-(3-propan-2-ylphenyl)ethynyl]-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCC(C)c1cccc(C#Cc2ncn3c2Cn2ncnc2-c2cc(F)ccc2-3)c1
InChIInChI=1S/C23H18FN5/c1-15(2)17-5-3-4-16(10-17)6-8-20-22-12-29-23(25-13-27-29)19-11-18(24)7-9-21(19)28(22)14-26-20/h3-5,7,9-11,13-15H,12H2,1-2H3
InChIKeyRXOBYCNIIKRJFN-UHFFFAOYSA-N
XLogP4.15
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 15-fluoro-5-[2-(3-propan-2-ylphenyl)ethynyl]-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-fluoro-5-[2-(3-propan-2-ylphenyl)ethynyl]-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The IUPAC name of 15-fluoro-5-[2-(3-propan-2-ylphenyl)ethynyl]-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (CID 11523818) is 15-fluoro-5-[2-(3-propan-2-ylphenyl)ethynyl]-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.
What is the SMILES notation for 15-fluoro-5-[2-(3-propan-2-ylphenyl)ethynyl]-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The canonical SMILES for 15-fluoro-5-[2-(3-propan-2-ylphenyl)ethynyl]-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is CC(C)c1cccc(C#Cc2ncn3c2Cn2ncnc2-c2cc(F)ccc2-3)c1.
What is the InChIKey of 15-fluoro-5-[2-(3-propan-2-ylphenyl)ethynyl]-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The InChIKey is RXOBYCNIIKRJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5/c1-15(2)17-5-3-4-16(10-17)6-8-20-22-12-29-23(25-13-27-29)19-11-18(24)7-9-21(19)28(22)14-26-20/h3-5,7,9-11,13-15H,12H2,1-2H3.
What are the key properties of 15-fluoro-5-[2-(3-propan-2-ylphenyl)ethynyl]-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
15-fluoro-5-[2-(3-propan-2-ylphenyl)ethynyl]-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene has a molecular weight of 383.43 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-5-[2-(3-propan-2-ylphenyl)ethynyl]-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is sourced from PubChem (CID 11523818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).