14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one

C23H23FN6O3 — CID 142411932

IUPAC14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
SMILESO=C1Nc2cccc(n2)-c2nncn2CCCCOc2cc(F)c(N3CC4CC(C3)O4)cc21
InChIInChI=1S/C23H23FN6O3/c24-17-10-20-16(9-19(17)30-11-14-8-15(12-30)33-14)23(31)27-21-5-3-4-18(26-21)22-28-25-13-29(22)6-1-2-7-32-20/h3-5,9-10,13-15H,1-2,6-8,11-12H2,(H,26,27,31)
InChIKeyLHKFXDPZFHFDSL-UHFFFAOYSA-N
MW450.47 g/mol
LogP2.88
Rot. Bonds1

About 14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one

14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one (PubChem CID 142411932) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is 14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one.

Molecular Properties

Compound Name14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
PubChem CID142411932
Molecular FormulaC23H23FN6O3
Molecular Weight450.47 g/mol
Exact Mass450.18
IUPAC Name14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
SMILESO=C1Nc2cccc(n2)-c2nncn2CCCCOc2cc(F)c(N3CC4CC(C3)O4)cc21
InChIInChI=1S/C23H23FN6O3/c24-17-10-20-16(9-19(17)30-11-14-8-15(12-30)33-14)23(31)27-21-5-3-4-18(26-21)22-28-25-13-29(22)6-1-2-7-32-20/h3-5,9-10,13-15H,1-2,6-8,11-12H2,(H,26,27,31)
InChIKeyLHKFXDPZFHFDSL-UHFFFAOYSA-N
XLogP2.88
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
The IUPAC name of 14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one (CID 142411932) is 14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one.
What is the SMILES notation for 14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
The canonical SMILES for 14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one is O=C1Nc2cccc(n2)-c2nncn2CCCCOc2cc(F)c(N3CC4CC(C3)O4)cc21.
What is the InChIKey of 14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
The InChIKey is LHKFXDPZFHFDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O3/c24-17-10-20-16(9-19(17)30-11-14-8-15(12-30)33-14)23(31)27-21-5-3-4-18(26-21)22-28-25-13-29(22)6-1-2-7-32-20/h3-5,9-10,13-15H,1-2,6-8,11-12H2,(H,26,27,31).
What are the key properties of 14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one has a molecular weight of 450.47 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-fluoro-15-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one is sourced from PubChem (CID 142411932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).