17-fluoro-9-hydroxy-20-oxa-1,7,12,26,31-pentazapentacyclo[24.2.2.12,10.03,8.014,19]hentriaconta-2(31),3(8),4,6,9,14(19),15,17-octaene-11,25-dione

C25H26FN5O4 — CID 51356719

IUPAC17-fluoro-9-hydroxy-20-oxa-1,7,12,26,31-pentazapentacyclo[24.2.2.12,10.03,8.014,19]hentriaconta-2(31),3(8),4,6,9,14(19),15,17-octaene-11,25-dione
SMILESO=C1NCc2ccc(F)cc2OCCCCC(=O)N2CCN(CC2)c2nc1c(O)c1ncccc21
InChIInChI=1S/C25H26FN5O4/c26-17-7-6-16-15-28-25(34)22-23(33)21-18(4-3-8-27-21)24(29-22)31-11-9-30(10-12-31)20(32)5-1-2-13-35-19(16)14-17/h3-4,6-8,14,33H,1-2,5,9-13,15H2,(H,28,34)
InChIKeyDKHHQXQSYABQJL-UHFFFAOYSA-N
MW479.51 g/mol
LogP2.62
Rot. Bonds

About 17-fluoro-9-hydroxy-20-oxa-1,7,12,26,31-pentazapentacyclo[24.2.2.12,10.03,8.014,19]hentriaconta-2(31),3(8),4,6,9,14(19),15,17-octaene-11,25-dione

17-fluoro-9-hydroxy-20-oxa-1,7,12,26,31-pentazapentacyclo[24.2.2.12,10.03,8.014,19]hentriaconta-2(31),3(8),4,6,9,14(19),15,17-octaene-11,25-dione (PubChem CID 51356719) has the molecular formula C25H26FN5O4 and a molecular weight of 479.51 g/mol. Its IUPAC name is 17-fluoro-9-hydroxy-20-oxa-1,7,12,26,31-pentazapentacyclo[24.2.2.12,10.03,8.014,19]hentriaconta-2(31),3(8),4,6,9,14(19),15,17-octaene-11,25-dione.

Molecular Properties

Compound Name17-fluoro-9-hydroxy-20-oxa-1,7,12,26,31-pentazapentacyclo[24.2.2.12,10.03,8.014,19]hentriaconta-2(31),3(8),4,6,9,14(19),15,17-octaene-11,25-dione
PubChem CID51356719
Molecular FormulaC25H26FN5O4
Molecular Weight479.51 g/mol
Exact Mass479.20
IUPAC Name17-fluoro-9-hydroxy-20-oxa-1,7,12,26,31-pentazapentacyclo[24.2.2.12,10.03,8.014,19]hentriaconta-2(31),3(8),4,6,9,14(19),15,17-octaene-11,25-dione
SMILESO=C1NCc2ccc(F)cc2OCCCCC(=O)N2CCN(CC2)c2nc1c(O)c1ncccc21
InChIInChI=1S/C25H26FN5O4/c26-17-7-6-16-15-28-25(34)22-23(33)21-18(4-3-8-27-21)24(29-22)31-11-9-30(10-12-31)20(32)5-1-2-13-35-19(16)14-17/h3-4,6-8,14,33H,1-2,5,9-13,15H2,(H,28,34)
InChIKeyDKHHQXQSYABQJL-UHFFFAOYSA-N
XLogP2.62
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 17-fluoro-9-hydroxy-20-oxa-1,7,12,26,31-pentazapentacyclo[24.2.2.12,10.03,8.014,19]hentriaconta-2(31),3(8),4,6,9,14(19),15,17-octaene-11,25-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-fluoro-9-hydroxy-20-oxa-1,7,12,26,31-pentazapentacyclo[24.2.2.12,10.03,8.014,19]hentriaconta-2(31),3(8),4,6,9,14(19),15,17-octaene-11,25-dione?
The IUPAC name of 17-fluoro-9-hydroxy-20-oxa-1,7,12,26,31-pentazapentacyclo[24.2.2.12,10.03,8.014,19]hentriaconta-2(31),3(8),4,6,9,14(19),15,17-octaene-11,25-dione (CID 51356719) is 17-fluoro-9-hydroxy-20-oxa-1,7,12,26,31-pentazapentacyclo[24.2.2.12,10.03,8.014,19]hentriaconta-2(31),3(8),4,6,9,14(19),15,17-octaene-11,25-dione.
What is the SMILES notation for 17-fluoro-9-hydroxy-20-oxa-1,7,12,26,31-pentazapentacyclo[24.2.2.12,10.03,8.014,19]hentriaconta-2(31),3(8),4,6,9,14(19),15,17-octaene-11,25-dione?
The canonical SMILES for 17-fluoro-9-hydroxy-20-oxa-1,7,12,26,31-pentazapentacyclo[24.2.2.12,10.03,8.014,19]hentriaconta-2(31),3(8),4,6,9,14(19),15,17-octaene-11,25-dione is O=C1NCc2ccc(F)cc2OCCCCC(=O)N2CCN(CC2)c2nc1c(O)c1ncccc21.
What is the InChIKey of 17-fluoro-9-hydroxy-20-oxa-1,7,12,26,31-pentazapentacyclo[24.2.2.12,10.03,8.014,19]hentriaconta-2(31),3(8),4,6,9,14(19),15,17-octaene-11,25-dione?
The InChIKey is DKHHQXQSYABQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4/c26-17-7-6-16-15-28-25(34)22-23(33)21-18(4-3-8-27-21)24(29-22)31-11-9-30(10-12-31)20(32)5-1-2-13-35-19(16)14-17/h3-4,6-8,14,33H,1-2,5,9-13,15H2,(H,28,34).
What are the key properties of 17-fluoro-9-hydroxy-20-oxa-1,7,12,26,31-pentazapentacyclo[24.2.2.12,10.03,8.014,19]hentriaconta-2(31),3(8),4,6,9,14(19),15,17-octaene-11,25-dione?
17-fluoro-9-hydroxy-20-oxa-1,7,12,26,31-pentazapentacyclo[24.2.2.12,10.03,8.014,19]hentriaconta-2(31),3(8),4,6,9,14(19),15,17-octaene-11,25-dione has a molecular weight of 479.51 g/mol, XLogP of 2.62, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-fluoro-9-hydroxy-20-oxa-1,7,12,26,31-pentazapentacyclo[24.2.2.12,10.03,8.014,19]hentriaconta-2(31),3(8),4,6,9,14(19),15,17-octaene-11,25-dione is sourced from PubChem (CID 51356719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).