(4E,8R)-7-benzyl-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),4,13,15-tetraen-2,11-diyn-6-one

C23H17NO — CID 134866541

IUPAC(4E,8R)-7-benzyl-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),4,13,15-tetraen-2,11-diyn-6-one
SMILESO=C1/C2=C/C#Cc3ccccc3C#CCC[C@H]2N1Cc1ccccc1
InChIInChI=1S/C23H17NO/c25-23-21-15-8-14-20-12-5-4-11-19(20)13-6-7-16-22(21)24(23)17-18-9-2-1-3-10-18/h1-5,9-12,15,22H,7,16-17H2/b21-15+/t22-/m1/s1
InChIKeyJUUQWWPJFBZOGO-ONQWYEKWSA-N
MW323.40 g/mol
LogP3.52
Rot. Bonds2

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

(4E,8R)-7-benzyl-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),4,13,15-tetraen-2,11-diyn-6-one (PubChem CID 134866541) has the molecular formula C23H17NO and a molecular weight of 323.40 g/mol. Its IUPAC name is (4E,8R)-7-benzyl-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),4,13,15-tetraen-2,11-diyn-6-one.

Molecular Properties

Compound Name(4E,8R)-7-benzyl-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),4,13,15-tetraen-2,11-diyn-6-one
PubChem CID134866541
Molecular FormulaC23H17NO
Molecular Weight323.40 g/mol
Exact Mass323.13
IUPAC Name(4E,8R)-7-benzyl-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),4,13,15-tetraen-2,11-diyn-6-one
SMILESO=C1/C2=C/C#Cc3ccccc3C#CCC[C@H]2N1Cc1ccccc1
InChIInChI=1S/C23H17NO/c25-23-21-15-8-14-20-12-5-4-11-19(20)13-6-7-16-22(21)24(23)17-18-9-2-1-3-10-18/h1-5,9-12,15,22H,7,16-17H2/b21-15+/t22-/m1/s1
InChIKeyJUUQWWPJFBZOGO-ONQWYEKWSA-N
XLogP3.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,8R)-7-benzyl-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),4,13,15-tetraen-2,11-diyn-6-one?
The IUPAC name of (4E,8R)-7-benzyl-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),4,13,15-tetraen-2,11-diyn-6-one (CID 134866541) is (4E,8R)-7-benzyl-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),4,13,15-tetraen-2,11-diyn-6-one.
What is the SMILES notation for (4E,8R)-7-benzyl-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),4,13,15-tetraen-2,11-diyn-6-one?
The canonical SMILES for (4E,8R)-7-benzyl-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),4,13,15-tetraen-2,11-diyn-6-one is O=C1/C2=C/C#Cc3ccccc3C#CCC[C@H]2N1Cc1ccccc1.
What is the InChIKey of (4E,8R)-7-benzyl-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),4,13,15-tetraen-2,11-diyn-6-one?
The InChIKey is JUUQWWPJFBZOGO-ONQWYEKWSA-N. The full InChI is InChI=1S/C23H17NO/c25-23-21-15-8-14-20-12-5-4-11-19(20)13-6-7-16-22(21)24(23)17-18-9-2-1-3-10-18/h1-5,9-12,15,22H,7,16-17H2/b21-15+/t22-/m1/s1.
What are the key properties of (4E,8R)-7-benzyl-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),4,13,15-tetraen-2,11-diyn-6-one?
(4E,8R)-7-benzyl-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),4,13,15-tetraen-2,11-diyn-6-one has a molecular weight of 323.40 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8R)-7-benzyl-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),4,13,15-tetraen-2,11-diyn-6-one is sourced from PubChem (CID 134866541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).