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

C21H14FN5O — CID 11494452

IUPAC15-fluoro-5-[2-(3-methoxyphenyl)ethynyl]-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCOc1cccc(C#Cc2ncn3c2Cn2ncnc2-c2cc(F)ccc2-3)c1
InChIInChI=1S/C21H14FN5O/c1-28-16-4-2-3-14(9-16)5-7-18-20-11-27-21(23-12-25-27)17-10-15(22)6-8-19(17)26(20)13-24-18/h2-4,6,8-10,12-13H,11H2,1H3
InChIKeyJMHCLZSZRIQRDH-UHFFFAOYSA-N
MW371.38 g/mol
LogP3.04
Rot. Bonds1

About 15-fluoro-5-[2-(3-methoxyphenyl)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-methoxyphenyl)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 11494452) has the molecular formula C21H14FN5O and a molecular weight of 371.38 g/mol. Its IUPAC name is 15-fluoro-5-[2-(3-methoxyphenyl)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-methoxyphenyl)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 CID11494452
Molecular FormulaC21H14FN5O
Molecular Weight371.38 g/mol
Exact Mass371.12
IUPAC Name15-fluoro-5-[2-(3-methoxyphenyl)ethynyl]-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCOc1cccc(C#Cc2ncn3c2Cn2ncnc2-c2cc(F)ccc2-3)c1
InChIInChI=1S/C21H14FN5O/c1-28-16-4-2-3-14(9-16)5-7-18-20-11-27-21(23-12-25-27)17-10-15(22)6-8-19(17)26(20)13-24-18/h2-4,6,8-10,12-13H,11H2,1H3
InChIKeyJMHCLZSZRIQRDH-UHFFFAOYSA-N
XLogP3.04
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 15-fluoro-5-[2-(3-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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 11494452) is 15-fluoro-5-[2-(3-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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 COc1cccc(C#Cc2ncn3c2Cn2ncnc2-c2cc(F)ccc2-3)c1.
What is the InChIKey of 15-fluoro-5-[2-(3-methoxyphenyl)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 JMHCLZSZRIQRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN5O/c1-28-16-4-2-3-14(9-16)5-7-18-20-11-27-21(23-12-25-27)17-10-15(22)6-8-19(17)26(20)13-24-18/h2-4,6,8-10,12-13H,11H2,1H3.
What are the key properties of 15-fluoro-5-[2-(3-methoxyphenyl)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-methoxyphenyl)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 371.38 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-5-[2-(3-methoxyphenyl)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 11494452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).