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

C31H28F2N4O5 — CID 54588959

IUPAC[5-(3-cyano-4-fluorobenzoyl)oxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 3-cyano-4-fluorobenzoate
SMILESN#Cc1cc(C(=O)OC2CC3C4CCCN5CCCC(CN3C(=O)C2OC(=O)c2ccc(F)c(C#N)c2)C45)ccc1F
InChIInChI=1S/C31H28F2N4O5/c32-23-7-5-17(11-20(23)14-34)30(39)41-26-13-25-22-4-2-10-36-9-1-3-19(27(22)36)16-37(25)29(38)28(26)42-31(40)18-6-8-24(33)21(12-18)15-35/h5-8,11-12,19,22,25-28H,1-4,9-10,13,16H2
InChIKeyGFNLXKITXCQYOL-UHFFFAOYSA-N
MW574.58 g/mol
LogP3.56
Rot. Bonds4

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

[5-(3-cyano-4-fluorobenzoyl)oxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 3-cyano-4-fluorobenzoate (PubChem CID 54588959) has the molecular formula C31H28F2N4O5 and a molecular weight of 574.58 g/mol. Its IUPAC name is [5-(3-cyano-4-fluorobenzoyl)oxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 3-cyano-4-fluorobenzoate.

Molecular Properties

Compound Name[5-(3-cyano-4-fluorobenzoyl)oxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 3-cyano-4-fluorobenzoate
PubChem CID54588959
Molecular FormulaC31H28F2N4O5
Molecular Weight574.58 g/mol
Exact Mass574.20
IUPAC Name[5-(3-cyano-4-fluorobenzoyl)oxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 3-cyano-4-fluorobenzoate
SMILESN#Cc1cc(C(=O)OC2CC3C4CCCN5CCCC(CN3C(=O)C2OC(=O)c2ccc(F)c(C#N)c2)C45)ccc1F
InChIInChI=1S/C31H28F2N4O5/c32-23-7-5-17(11-20(23)14-34)30(39)41-26-13-25-22-4-2-10-36-9-1-3-19(27(22)36)16-37(25)29(38)28(26)42-31(40)18-6-8-24(33)21(12-18)15-35/h5-8,11-12,19,22,25-28H,1-4,9-10,13,16H2
InChIKeyGFNLXKITXCQYOL-UHFFFAOYSA-N
XLogP3.56
TPSA123.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.58
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [5-(3-cyano-4-fluorobenzoyl)oxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 3-cyano-4-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(3-cyano-4-fluorobenzoyl)oxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 3-cyano-4-fluorobenzoate?
The IUPAC name of [5-(3-cyano-4-fluorobenzoyl)oxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 3-cyano-4-fluorobenzoate (CID 54588959) is [5-(3-cyano-4-fluorobenzoyl)oxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 3-cyano-4-fluorobenzoate.
What is the SMILES notation for [5-(3-cyano-4-fluorobenzoyl)oxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 3-cyano-4-fluorobenzoate?
The canonical SMILES for [5-(3-cyano-4-fluorobenzoyl)oxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 3-cyano-4-fluorobenzoate is N#Cc1cc(C(=O)OC2CC3C4CCCN5CCCC(CN3C(=O)C2OC(=O)c2ccc(F)c(C#N)c2)C45)ccc1F.
What is the InChIKey of [5-(3-cyano-4-fluorobenzoyl)oxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 3-cyano-4-fluorobenzoate?
The InChIKey is GFNLXKITXCQYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N4O5/c32-23-7-5-17(11-20(23)14-34)30(39)41-26-13-25-22-4-2-10-36-9-1-3-19(27(22)36)16-37(25)29(38)28(26)42-31(40)18-6-8-24(33)21(12-18)15-35/h5-8,11-12,19,22,25-28H,1-4,9-10,13,16H2.
What are the key properties of [5-(3-cyano-4-fluorobenzoyl)oxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 3-cyano-4-fluorobenzoate?
[5-(3-cyano-4-fluorobenzoyl)oxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 3-cyano-4-fluorobenzoate has a molecular weight of 574.58 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-cyano-4-fluorobenzoyl)oxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] 3-cyano-4-fluorobenzoate is sourced from PubChem (CID 54588959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).