10-(2-fluoro-4-hydroxyphenyl)-9,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-8-one

C21H14FN3O2 — CID 46224997

IUPAC10-(2-fluoro-4-hydroxyphenyl)-9,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-8-one
SMILESO=C1NC(c2ccc(O)cc2F)c2c[nH]c3nccc(c23)-c2ccccc21
InChIInChI=1S/C21H14FN3O2/c22-17-9-11(26)5-6-15(17)19-16-10-24-20-18(16)13(7-8-23-20)12-3-1-2-4-14(12)21(27)25-19/h1-10,19,26H,(H,23,24)(H,25,27)
InChIKeyCYAFXCZGJGHRJV-UHFFFAOYSA-N
MW359.36 g/mol
LogP3.91
Rot. Bonds1

About 10-(2-fluoro-4-hydroxyphenyl)-9,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-8-one

10-(2-fluoro-4-hydroxyphenyl)-9,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-8-one (PubChem CID 46224997) has the molecular formula C21H14FN3O2 and a molecular weight of 359.36 g/mol. Its IUPAC name is 10-(2-fluoro-4-hydroxyphenyl)-9,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-8-one.

Molecular Properties

Compound Name10-(2-fluoro-4-hydroxyphenyl)-9,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-8-one
PubChem CID46224997
Molecular FormulaC21H14FN3O2
Molecular Weight359.36 g/mol
Exact Mass359.11
IUPAC Name10-(2-fluoro-4-hydroxyphenyl)-9,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-8-one
SMILESO=C1NC(c2ccc(O)cc2F)c2c[nH]c3nccc(c23)-c2ccccc21
InChIInChI=1S/C21H14FN3O2/c22-17-9-11(26)5-6-15(17)19-16-10-24-20-18(16)13(7-8-23-20)12-3-1-2-4-14(12)21(27)25-19/h1-10,19,26H,(H,23,24)(H,25,27)
InChIKeyCYAFXCZGJGHRJV-UHFFFAOYSA-N
XLogP3.91
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 10-(2-fluoro-4-hydroxyphenyl)-9,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(2-fluoro-4-hydroxyphenyl)-9,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-8-one?
The IUPAC name of 10-(2-fluoro-4-hydroxyphenyl)-9,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-8-one (CID 46224997) is 10-(2-fluoro-4-hydroxyphenyl)-9,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-8-one.
What is the SMILES notation for 10-(2-fluoro-4-hydroxyphenyl)-9,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-8-one?
The canonical SMILES for 10-(2-fluoro-4-hydroxyphenyl)-9,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-8-one is O=C1NC(c2ccc(O)cc2F)c2c[nH]c3nccc(c23)-c2ccccc21.
What is the InChIKey of 10-(2-fluoro-4-hydroxyphenyl)-9,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-8-one?
The InChIKey is CYAFXCZGJGHRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O2/c22-17-9-11(26)5-6-15(17)19-16-10-24-20-18(16)13(7-8-23-20)12-3-1-2-4-14(12)21(27)25-19/h1-10,19,26H,(H,23,24)(H,25,27).
What are the key properties of 10-(2-fluoro-4-hydroxyphenyl)-9,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-8-one?
10-(2-fluoro-4-hydroxyphenyl)-9,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-8-one has a molecular weight of 359.36 g/mol, XLogP of 3.91, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-fluoro-4-hydroxyphenyl)-9,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-8-one is sourced from PubChem (CID 46224997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).