(6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) benzoate

C22H28N2O3 — CID 54588956

IUPAC(6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) benzoate
SMILESO=C(OC1CCC2C3CCCN4CCCC(CN2C1=O)C34)c1ccccc1
InChIInChI=1S/C22H28N2O3/c25-21-19(27-22(26)15-6-2-1-3-7-15)11-10-18-17-9-5-13-23-12-4-8-16(20(17)23)14-24(18)21/h1-3,6-7,16-20H,4-5,8-14H2
InChIKeyKOZDOXYEHGTNLT-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.71
Rot. Bonds2

About (6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) benzoate

(6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) benzoate (PubChem CID 54588956) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) benzoate.

Molecular Properties

Compound Name(6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) benzoate
PubChem CID54588956
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) benzoate
SMILESO=C(OC1CCC2C3CCCN4CCCC(CN2C1=O)C34)c1ccccc1
InChIInChI=1S/C22H28N2O3/c25-21-19(27-22(26)15-6-2-1-3-7-15)11-10-18-17-9-5-13-23-12-4-8-16(20(17)23)14-24(18)21/h1-3,6-7,16-20H,4-5,8-14H2
InChIKeyKOZDOXYEHGTNLT-UHFFFAOYSA-N
XLogP2.71
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) benzoate 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 (6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) benzoate?
The IUPAC name of (6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) benzoate (CID 54588956) is (6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) benzoate.
What is the SMILES notation for (6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) benzoate?
The canonical SMILES for (6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) benzoate is O=C(OC1CCC2C3CCCN4CCCC(CN2C1=O)C34)c1ccccc1.
What is the InChIKey of (6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) benzoate?
The InChIKey is KOZDOXYEHGTNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c25-21-19(27-22(26)15-6-2-1-3-7-15)11-10-18-17-9-5-13-23-12-4-8-16(20(17)23)14-24(18)21/h1-3,6-7,16-20H,4-5,8-14H2.
What are the key properties of (6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) benzoate?
(6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) benzoate has a molecular weight of 368.48 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) benzoate is sourced from PubChem (CID 54588956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).