6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

C16H14FN5O2 — CID 136953049

IUPAC6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
SMILESO=C1NCCOc2ccc(F)cc2CNc2ccn3ncc1c3n2
InChIInChI=1S/C16H14FN5O2/c17-11-1-2-13-10(7-11)8-19-14-3-5-22-15(21-14)12(9-20-22)16(23)18-4-6-24-13/h1-3,5,7,9H,4,6,8H2,(H,18,23)(H,19,21)
InChIKeyAFTKSWNHMAKIPE-UHFFFAOYSA-N
MW327.32 g/mol
LogP1.60
Rot. Bonds

About 6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one (PubChem CID 136953049) has the molecular formula C16H14FN5O2 and a molecular weight of 327.32 g/mol. Its IUPAC name is 6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one.

Molecular Properties

Compound Name6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
PubChem CID136953049
Molecular FormulaC16H14FN5O2
Molecular Weight327.32 g/mol
Exact Mass327.11
IUPAC Name6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
SMILESO=C1NCCOc2ccc(F)cc2CNc2ccn3ncc1c3n2
InChIInChI=1S/C16H14FN5O2/c17-11-1-2-13-10(7-11)8-19-14-3-5-22-15(21-14)12(9-20-22)16(23)18-4-6-24-13/h1-3,5,7,9H,4,6,8H2,(H,18,23)(H,19,21)
InChIKeyAFTKSWNHMAKIPE-UHFFFAOYSA-N
XLogP1.60
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The IUPAC name of 6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one (CID 136953049) is 6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one.
What is the SMILES notation for 6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The canonical SMILES for 6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one is O=C1NCCOc2ccc(F)cc2CNc2ccn3ncc1c3n2.
What is the InChIKey of 6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The InChIKey is AFTKSWNHMAKIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O2/c17-11-1-2-13-10(7-11)8-19-14-3-5-22-15(21-14)12(9-20-22)16(23)18-4-6-24-13/h1-3,5,7,9H,4,6,8H2,(H,18,23)(H,19,21).
What are the key properties of 6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one has a molecular weight of 327.32 g/mol, XLogP of 1.60, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one is sourced from PubChem (CID 136953049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).