(4-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) 3-cyano-4-fluorobenzoate

C23H26FN3O4 — CID 54588993

IUPAC(4-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) 3-cyano-4-fluorobenzoate
SMILESN#Cc1cc(C(=O)OC2C(=O)N3CC4CCCN5CCCC(C45)C3CC2O)ccc1F
InChIInChI=1S/C23H26FN3O4/c24-17-6-5-13(9-15(17)11-25)23(30)31-21-19(28)10-18-16-4-2-8-26-7-1-3-14(20(16)26)12-27(18)22(21)29/h5-6,9,14,16,18-21,28H,1-4,7-8,10,12H2
InChIKeyCNLQNQRLJNWOCK-UHFFFAOYSA-N
MW427.48 g/mol
LogP1.69
Rot. Bonds2

About (4-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) 3-cyano-4-fluorobenzoate

(4-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) 3-cyano-4-fluorobenzoate (PubChem CID 54588993) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is (4-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) 3-cyano-4-fluorobenzoate.

Molecular Properties

Compound Name(4-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) 3-cyano-4-fluorobenzoate
PubChem CID54588993
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Name(4-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) 3-cyano-4-fluorobenzoate
SMILESN#Cc1cc(C(=O)OC2C(=O)N3CC4CCCN5CCCC(C45)C3CC2O)ccc1F
InChIInChI=1S/C23H26FN3O4/c24-17-6-5-13(9-15(17)11-25)23(30)31-21-19(28)10-18-16-4-2-8-26-7-1-3-14(20(16)26)12-27(18)22(21)29/h5-6,9,14,16,18-21,28H,1-4,7-8,10,12H2
InChIKeyCNLQNQRLJNWOCK-UHFFFAOYSA-N
XLogP1.69
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) 3-cyano-4-fluorobenzoate?
The IUPAC name of (4-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) 3-cyano-4-fluorobenzoate (CID 54588993) is (4-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) 3-cyano-4-fluorobenzoate.
What is the SMILES notation for (4-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) 3-cyano-4-fluorobenzoate?
The canonical SMILES for (4-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) 3-cyano-4-fluorobenzoate is N#Cc1cc(C(=O)OC2C(=O)N3CC4CCCN5CCCC(C45)C3CC2O)ccc1F.
What is the InChIKey of (4-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) 3-cyano-4-fluorobenzoate?
The InChIKey is CNLQNQRLJNWOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4/c24-17-6-5-13(9-15(17)11-25)23(30)31-21-19(28)10-18-16-4-2-8-26-7-1-3-14(20(16)26)12-27(18)22(21)29/h5-6,9,14,16,18-21,28H,1-4,7-8,10,12H2.
What are the key properties of (4-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) 3-cyano-4-fluorobenzoate?
(4-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) 3-cyano-4-fluorobenzoate has a molecular weight of 427.48 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) 3-cyano-4-fluorobenzoate is sourced from PubChem (CID 54588993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).