14-[2-(3-fluorophenyl)ethynyl]-1,8,11-triazatetracyclo[8.8.0.03,8.012,17]octadeca-10,12(17),13,15-tetraen-18-one

C23H20FN3O — CID 58574331

IUPAC14-[2-(3-fluorophenyl)ethynyl]-1,8,11-triazatetracyclo[8.8.0.03,8.012,17]octadeca-10,12(17),13,15-tetraen-18-one
SMILESO=c1c2ccc(C#Cc3cccc(F)c3)cc2nc2n1CC1CCCCN1C2
InChIInChI=1S/C23H20FN3O/c24-18-5-3-4-16(12-18)7-8-17-9-10-20-21(13-17)25-22-15-26-11-2-1-6-19(26)14-27(22)23(20)28/h3-5,9-10,12-13,19H,1-2,6,11,14-15H2
InChIKeyRMJXPQVLEYHSNA-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.30
Rot. Bonds

About 14-[2-(3-fluorophenyl)ethynyl]-1,8,11-triazatetracyclo[8.8.0.03,8.012,17]octadeca-10,12(17),13,15-tetraen-18-one

14-[2-(3-fluorophenyl)ethynyl]-1,8,11-triazatetracyclo[8.8.0.03,8.012,17]octadeca-10,12(17),13,15-tetraen-18-one (PubChem CID 58574331) has the molecular formula C23H20FN3O and a molecular weight of 373.43 g/mol. Its IUPAC name is 14-[2-(3-fluorophenyl)ethynyl]-1,8,11-triazatetracyclo[8.8.0.03,8.012,17]octadeca-10,12(17),13,15-tetraen-18-one.

Molecular Properties

Compound Name14-[2-(3-fluorophenyl)ethynyl]-1,8,11-triazatetracyclo[8.8.0.03,8.012,17]octadeca-10,12(17),13,15-tetraen-18-one
PubChem CID58574331
Molecular FormulaC23H20FN3O
Molecular Weight373.43 g/mol
Exact Mass373.16
IUPAC Name14-[2-(3-fluorophenyl)ethynyl]-1,8,11-triazatetracyclo[8.8.0.03,8.012,17]octadeca-10,12(17),13,15-tetraen-18-one
SMILESO=c1c2ccc(C#Cc3cccc(F)c3)cc2nc2n1CC1CCCCN1C2
InChIInChI=1S/C23H20FN3O/c24-18-5-3-4-16(12-18)7-8-17-9-10-20-21(13-17)25-22-15-26-11-2-1-6-19(26)14-27(22)23(20)28/h3-5,9-10,12-13,19H,1-2,6,11,14-15H2
InChIKeyRMJXPQVLEYHSNA-UHFFFAOYSA-N
XLogP3.30
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 14-[2-(3-fluorophenyl)ethynyl]-1,8,11-triazatetracyclo[8.8.0.03,8.012,17]octadeca-10,12(17),13,15-tetraen-18-one?
The IUPAC name of 14-[2-(3-fluorophenyl)ethynyl]-1,8,11-triazatetracyclo[8.8.0.03,8.012,17]octadeca-10,12(17),13,15-tetraen-18-one (CID 58574331) is 14-[2-(3-fluorophenyl)ethynyl]-1,8,11-triazatetracyclo[8.8.0.03,8.012,17]octadeca-10,12(17),13,15-tetraen-18-one.
What is the SMILES notation for 14-[2-(3-fluorophenyl)ethynyl]-1,8,11-triazatetracyclo[8.8.0.03,8.012,17]octadeca-10,12(17),13,15-tetraen-18-one?
The canonical SMILES for 14-[2-(3-fluorophenyl)ethynyl]-1,8,11-triazatetracyclo[8.8.0.03,8.012,17]octadeca-10,12(17),13,15-tetraen-18-one is O=c1c2ccc(C#Cc3cccc(F)c3)cc2nc2n1CC1CCCCN1C2.
What is the InChIKey of 14-[2-(3-fluorophenyl)ethynyl]-1,8,11-triazatetracyclo[8.8.0.03,8.012,17]octadeca-10,12(17),13,15-tetraen-18-one?
The InChIKey is RMJXPQVLEYHSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O/c24-18-5-3-4-16(12-18)7-8-17-9-10-20-21(13-17)25-22-15-26-11-2-1-6-19(26)14-27(22)23(20)28/h3-5,9-10,12-13,19H,1-2,6,11,14-15H2.
What are the key properties of 14-[2-(3-fluorophenyl)ethynyl]-1,8,11-triazatetracyclo[8.8.0.03,8.012,17]octadeca-10,12(17),13,15-tetraen-18-one?
14-[2-(3-fluorophenyl)ethynyl]-1,8,11-triazatetracyclo[8.8.0.03,8.012,17]octadeca-10,12(17),13,15-tetraen-18-one has a molecular weight of 373.43 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-(3-fluorophenyl)ethynyl]-1,8,11-triazatetracyclo[8.8.0.03,8.012,17]octadeca-10,12(17),13,15-tetraen-18-one is sourced from PubChem (CID 58574331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).