(4R,5S,8R)-7-benzyl-4-hydroxy-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),13,15-trien-2,11-diyn-6-one

C23H19NO2 — CID 101403656

IUPAC(4R,5S,8R)-7-benzyl-4-hydroxy-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),13,15-trien-2,11-diyn-6-one
SMILESO=C1[C@H]2[C@@H](CCC#Cc3ccccc3C#C[C@@H]2O)N1Cc1ccccc1
InChIInChI=1S/C23H19NO2/c25-21-15-14-19-12-5-4-10-18(19)11-6-7-13-20-22(21)23(26)24(20)16-17-8-2-1-3-9-17/h1-5,8-10,12,20-22,25H,7,13,16H2/t20-,21+,22+/m1/s1
InChIKeyDGPBWADGNBYQRJ-FSSWDIPSSA-N
MW341.41 g/mol
LogP2.57
Rot. Bonds2

About (4R,5S,8R)-7-benzyl-4-hydroxy-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),13,15-trien-2,11-diyn-6-one

(4R,5S,8R)-7-benzyl-4-hydroxy-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),13,15-trien-2,11-diyn-6-one (PubChem CID 101403656) has the molecular formula C23H19NO2 and a molecular weight of 341.41 g/mol. Its IUPAC name is (4R,5S,8R)-7-benzyl-4-hydroxy-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),13,15-trien-2,11-diyn-6-one.

Molecular Properties

Compound Name(4R,5S,8R)-7-benzyl-4-hydroxy-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),13,15-trien-2,11-diyn-6-one
PubChem CID101403656
Molecular FormulaC23H19NO2
Molecular Weight341.41 g/mol
Exact Mass341.14
IUPAC Name(4R,5S,8R)-7-benzyl-4-hydroxy-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),13,15-trien-2,11-diyn-6-one
SMILESO=C1[C@H]2[C@@H](CCC#Cc3ccccc3C#C[C@@H]2O)N1Cc1ccccc1
InChIInChI=1S/C23H19NO2/c25-21-15-14-19-12-5-4-10-18(19)11-6-7-13-20-22(21)23(26)24(20)16-17-8-2-1-3-9-17/h1-5,8-10,12,20-22,25H,7,13,16H2/t20-,21+,22+/m1/s1
InChIKeyDGPBWADGNBYQRJ-FSSWDIPSSA-N
XLogP2.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4R,5S,8R)-7-benzyl-4-hydroxy-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),13,15-trien-2,11-diyn-6-one with MolForge

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Related Compounds

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CID 11845004
(2S,3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carbaldehyde
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CID 102015010
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CID 134847610
3-(4-Fluorophenyl)-4-hydroxy-1-(1-phenylethyl)azetidin-2-one
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CID 72190988
(3S,4S)-1-benzyl-3-fluoro-3-(1-hydroxy-2-methylpropyl)-4-phenylazetidin-2-one
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Frequently Asked Questions

What is the IUPAC name of (4R,5S,8R)-7-benzyl-4-hydroxy-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),13,15-trien-2,11-diyn-6-one?
The IUPAC name of (4R,5S,8R)-7-benzyl-4-hydroxy-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),13,15-trien-2,11-diyn-6-one (CID 101403656) is (4R,5S,8R)-7-benzyl-4-hydroxy-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),13,15-trien-2,11-diyn-6-one.
What is the SMILES notation for (4R,5S,8R)-7-benzyl-4-hydroxy-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),13,15-trien-2,11-diyn-6-one?
The canonical SMILES for (4R,5S,8R)-7-benzyl-4-hydroxy-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),13,15-trien-2,11-diyn-6-one is O=C1[C@H]2[C@@H](CCC#Cc3ccccc3C#C[C@@H]2O)N1Cc1ccccc1.
What is the InChIKey of (4R,5S,8R)-7-benzyl-4-hydroxy-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),13,15-trien-2,11-diyn-6-one?
The InChIKey is DGPBWADGNBYQRJ-FSSWDIPSSA-N. The full InChI is InChI=1S/C23H19NO2/c25-21-15-14-19-12-5-4-10-18(19)11-6-7-13-20-22(21)23(26)24(20)16-17-8-2-1-3-9-17/h1-5,8-10,12,20-22,25H,7,13,16H2/t20-,21+,22+/m1/s1.
What are the key properties of (4R,5S,8R)-7-benzyl-4-hydroxy-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),13,15-trien-2,11-diyn-6-one?
(4R,5S,8R)-7-benzyl-4-hydroxy-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),13,15-trien-2,11-diyn-6-one has a molecular weight of 341.41 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,8R)-7-benzyl-4-hydroxy-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),13,15-trien-2,11-diyn-6-one is sourced from PubChem (CID 101403656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).