[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate

C22H28N2O3 — CID 53317561

IUPAC[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate
SMILESO=C(OC1CC(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2C1)c1ccccc1
InChIInChI=1S/C22H28N2O3/c25-20-13-17(27-22(26)15-6-2-1-3-7-15)12-19-18-9-5-11-23-10-4-8-16(21(18)23)14-24(19)20/h1-3,6-7,16-19,21H,4-5,8-14H2/t16-,17?,18+,19+,21-/m0/s1
InChIKeyFEUJGSXHEUINDU-WANXCAGOSA-N
MW368.48 g/mol
LogP2.71
Rot. Bonds2

About [(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate

[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate (PubChem CID 53317561) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is [(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate.

Molecular Properties

Compound Name[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate
PubChem CID53317561
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate
SMILESO=C(OC1CC(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2C1)c1ccccc1
InChIInChI=1S/C22H28N2O3/c25-20-13-17(27-22(26)15-6-2-1-3-7-15)12-19-18-9-5-11-23-10-4-8-16(21(18)23)14-24(19)20/h1-3,6-7,16-19,21H,4-5,8-14H2/t16-,17?,18+,19+,21-/m0/s1
InChIKeyFEUJGSXHEUINDU-WANXCAGOSA-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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate?
The IUPAC name of [(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate (CID 53317561) is [(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate.
What is the SMILES notation for [(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate?
The canonical SMILES for [(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate is O=C(OC1CC(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2C1)c1ccccc1.
What is the InChIKey of [(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate?
The InChIKey is FEUJGSXHEUINDU-WANXCAGOSA-N. The full InChI is InChI=1S/C22H28N2O3/c25-20-13-17(27-22(26)15-6-2-1-3-7-15)12-19-18-9-5-11-23-10-4-8-16(21(18)23)14-24(19)20/h1-3,6-7,16-19,21H,4-5,8-14H2/t16-,17?,18+,19+,21-/m0/s1.
What are the key properties of [(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate?
[(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-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 [(1R,2R,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] benzoate is sourced from PubChem (CID 53317561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).