(14E)-8-fluoro-25-hydroxy-11,17-dimethyl-11,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione

C25H29FN4O4 — CID 158682086

IUPAC(14E)-8-fluoro-25-hydroxy-11,17-dimethyl-11,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione
SMILESCN1CC/C=C\C(=O)N(C)C2CCCCn3c2nc(c(O)c3=O)C(=O)CCc2ccc(F)cc21
InChIInChI=1S/C25H29FN4O4/c1-28-13-5-4-8-21(32)29(2)18-7-3-6-14-30-24(18)27-22(23(33)25(30)34)20(31)12-10-16-9-11-17(26)15-19(16)28/h4,8-9,11,15,18,33H,3,5-7,10,12-14H2,1-2H3/b8-4-
InChIKeyAGCZTPAFONDIIA-YWEYNIOJSA-N
MW468.53 g/mol
LogP2.98
Rot. Bonds

About (14E)-8-fluoro-25-hydroxy-11,17-dimethyl-11,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione

(14E)-8-fluoro-25-hydroxy-11,17-dimethyl-11,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione (PubChem CID 158682086) has the molecular formula C25H29FN4O4 and a molecular weight of 468.53 g/mol. Its IUPAC name is (14E)-8-fluoro-25-hydroxy-11,17-dimethyl-11,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione.

Molecular Properties

Compound Name(14E)-8-fluoro-25-hydroxy-11,17-dimethyl-11,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione
PubChem CID158682086
Molecular FormulaC25H29FN4O4
Molecular Weight468.53 g/mol
Exact Mass468.22
IUPAC Name(14E)-8-fluoro-25-hydroxy-11,17-dimethyl-11,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione
SMILESCN1CC/C=C\C(=O)N(C)C2CCCCn3c2nc(c(O)c3=O)C(=O)CCc2ccc(F)cc21
InChIInChI=1S/C25H29FN4O4/c1-28-13-5-4-8-21(32)29(2)18-7-3-6-14-30-24(18)27-22(23(33)25(30)34)20(31)12-10-16-9-11-17(26)15-19(16)28/h4,8-9,11,15,18,33H,3,5-7,10,12-14H2,1-2H3/b8-4-
InChIKeyAGCZTPAFONDIIA-YWEYNIOJSA-N
XLogP2.98
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (14E)-8-fluoro-25-hydroxy-11,17-dimethyl-11,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14E)-8-fluoro-25-hydroxy-11,17-dimethyl-11,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione?
The IUPAC name of (14E)-8-fluoro-25-hydroxy-11,17-dimethyl-11,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione (CID 158682086) is (14E)-8-fluoro-25-hydroxy-11,17-dimethyl-11,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione.
What is the SMILES notation for (14E)-8-fluoro-25-hydroxy-11,17-dimethyl-11,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione?
The canonical SMILES for (14E)-8-fluoro-25-hydroxy-11,17-dimethyl-11,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione is CN1CC/C=C\C(=O)N(C)C2CCCCn3c2nc(c(O)c3=O)C(=O)CCc2ccc(F)cc21.
What is the InChIKey of (14E)-8-fluoro-25-hydroxy-11,17-dimethyl-11,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione?
The InChIKey is AGCZTPAFONDIIA-YWEYNIOJSA-N. The full InChI is InChI=1S/C25H29FN4O4/c1-28-13-5-4-8-21(32)29(2)18-7-3-6-14-30-24(18)27-22(23(33)25(30)34)20(31)12-10-16-9-11-17(26)15-19(16)28/h4,8-9,11,15,18,33H,3,5-7,10,12-14H2,1-2H3/b8-4-.
What are the key properties of (14E)-8-fluoro-25-hydroxy-11,17-dimethyl-11,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione?
(14E)-8-fluoro-25-hydroxy-11,17-dimethyl-11,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione has a molecular weight of 468.53 g/mol, XLogP of 2.98, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (14E)-8-fluoro-25-hydroxy-11,17-dimethyl-11,17,23,26-tetrazatetracyclo[16.7.2.05,10.023,27]heptacosa-1(25),5(10),6,8,14,26-hexaene-2,16,24-trione is sourced from PubChem (CID 158682086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).