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

C22H28N2O4 — CID 51050756

IUPAC(5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl) benzoate
SMILESO=C(OC1CC2C3CCCN4CCCC(CN2C(=O)C1O)C34)c1ccccc1
InChIInChI=1S/C22H28N2O4/c25-20-18(28-22(27)14-6-2-1-3-7-14)12-17-16-9-5-11-23-10-4-8-15(19(16)23)13-24(17)21(20)26/h1-3,6-7,15-20,25H,4-5,8-13H2
InChIKeyCVBBAKBOGDBWKS-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.68
Rot. Bonds2

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

(5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl) benzoate (PubChem CID 51050756) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl) benzoate.

Molecular Properties

Compound Name(5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl) benzoate
PubChem CID51050756
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name(5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl) benzoate
SMILESO=C(OC1CC2C3CCCN4CCCC(CN2C(=O)C1O)C34)c1ccccc1
InChIInChI=1S/C22H28N2O4/c25-20-18(28-22(27)14-6-2-1-3-7-14)12-17-16-9-5-11-23-10-4-8-15(19(16)23)13-24(17)21(20)26/h1-3,6-7,15-20,25H,4-5,8-13H2
InChIKeyCVBBAKBOGDBWKS-UHFFFAOYSA-N
XLogP1.68
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl) benzoate?
The IUPAC name of (5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl) benzoate (CID 51050756) is (5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl) benzoate.
What is the SMILES notation for (5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl) benzoate?
The canonical SMILES for (5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl) benzoate is O=C(OC1CC2C3CCCN4CCCC(CN2C(=O)C1O)C34)c1ccccc1.
What is the InChIKey of (5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl) benzoate?
The InChIKey is CVBBAKBOGDBWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c25-20-18(28-22(27)14-6-2-1-3-7-14)12-17-16-9-5-11-23-10-4-8-15(19(16)23)13-24(17)21(20)26/h1-3,6-7,15-20,25H,4-5,8-13H2.
What are the key properties of (5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl) benzoate?
(5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl) benzoate has a molecular weight of 384.48 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl) benzoate is sourced from PubChem (CID 51050756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).