[(2S,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-yl] benzoate

C22H28N2O3 — CID 6427212

IUPAC[(2S,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-yl] benzoate
SMILESO=C(OC1C2CC(CN3C(=O)CCC[C@H]23)[C@@H]2CCCCN12)c1ccccc1
InChIInChI=1S/C22H28N2O3/c25-20-11-6-10-19-17-13-16(14-24(19)20)18-9-4-5-12-23(18)21(17)27-22(26)15-7-2-1-3-8-15/h1-3,7-8,16-19,21H,4-6,9-14H2/t16?,17?,18-,19+,21?/m0/s1
InChIKeyITLXMVBYRSJRFZ-JSMKSKOISA-N
MW368.48 g/mol
LogP3.05
Rot. Bonds2

About [(2S,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-yl] benzoate

[(2S,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-yl] benzoate (PubChem CID 6427212) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is [(2S,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-yl] benzoate.

Molecular Properties

Compound Name[(2S,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-yl] benzoate
PubChem CID6427212
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name[(2S,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-yl] benzoate
SMILESO=C(OC1C2CC(CN3C(=O)CCC[C@H]23)[C@@H]2CCCCN12)c1ccccc1
InChIInChI=1S/C22H28N2O3/c25-20-11-6-10-19-17-13-16(14-24(19)20)18-9-4-5-12-23(18)21(17)27-22(26)15-7-2-1-3-8-15/h1-3,7-8,16-19,21H,4-6,9-14H2/t16?,17?,18-,19+,21?/m0/s1
InChIKeyITLXMVBYRSJRFZ-JSMKSKOISA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-yl] benzoate?
The IUPAC name of [(2S,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-yl] benzoate (CID 6427212) is [(2S,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-yl] benzoate.
What is the SMILES notation for [(2S,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-yl] benzoate?
The canonical SMILES for [(2S,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-yl] benzoate is O=C(OC1C2CC(CN3C(=O)CCC[C@H]23)[C@@H]2CCCCN12)c1ccccc1.
What is the InChIKey of [(2S,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-yl] benzoate?
The InChIKey is ITLXMVBYRSJRFZ-JSMKSKOISA-N. The full InChI is InChI=1S/C22H28N2O3/c25-20-11-6-10-19-17-13-16(14-24(19)20)18-9-4-5-12-23(18)21(17)27-22(26)15-7-2-1-3-8-15/h1-3,7-8,16-19,21H,4-6,9-14H2/t16?,17?,18-,19+,21?/m0/s1.
What are the key properties of [(2S,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-yl] benzoate?
[(2S,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-yl] benzoate has a molecular weight of 368.48 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-yl] benzoate is sourced from PubChem (CID 6427212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).