(3R,6R)-7-benzoyl-3,4,5,6-tetraphenyl-3,6-dihydro-1H-azocin-2-one

C38H29NO2 — CID 98755392

IUPAC(3R,6R)-7-benzoyl-3,4,5,6-tetraphenyl-3,6-dihydro-1H-azocin-2-one
SMILESO=C(C1=CNC(=O)[C@H](c2ccccc2)C(c2ccccc2)=C(c2ccccc2)[C@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C38H29NO2/c40-37(31-24-14-5-15-25-31)32-26-39-38(41)36(30-22-12-4-13-23-30)35(29-20-10-3-11-21-29)34(28-18-8-2-9-19-28)33(32)27-16-6-1-7-17-27/h1-26,33,36H,(H,39,41)/t33-,36+/m0/s1
InChIKeyBTFFKKISHQZFNP-MSEJLTFDSA-N
MW531.66 g/mol
LogP8.06
Rot. Bonds6

About (3R,6R)-7-benzoyl-3,4,5,6-tetraphenyl-3,6-dihydro-1H-azocin-2-one

(3R,6R)-7-benzoyl-3,4,5,6-tetraphenyl-3,6-dihydro-1H-azocin-2-one (PubChem CID 98755392) has the molecular formula C38H29NO2 and a molecular weight of 531.66 g/mol. Its IUPAC name is (3R,6R)-7-benzoyl-3,4,5,6-tetraphenyl-3,6-dihydro-1H-azocin-2-one.

Molecular Properties

Compound Name(3R,6R)-7-benzoyl-3,4,5,6-tetraphenyl-3,6-dihydro-1H-azocin-2-one
PubChem CID98755392
Molecular FormulaC38H29NO2
Molecular Weight531.66 g/mol
Exact Mass531.22
IUPAC Name(3R,6R)-7-benzoyl-3,4,5,6-tetraphenyl-3,6-dihydro-1H-azocin-2-one
SMILESO=C(C1=CNC(=O)[C@H](c2ccccc2)C(c2ccccc2)=C(c2ccccc2)[C@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C38H29NO2/c40-37(31-24-14-5-15-25-31)32-26-39-38(41)36(30-22-12-4-13-23-30)35(29-20-10-3-11-21-29)34(28-18-8-2-9-19-28)33(32)27-16-6-1-7-17-27/h1-26,33,36H,(H,39,41)/t33-,36+/m0/s1
InChIKeyBTFFKKISHQZFNP-MSEJLTFDSA-N
XLogP8.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-7-benzoyl-3,4,5,6-tetraphenyl-3,6-dihydro-1H-azocin-2-one?
The IUPAC name of (3R,6R)-7-benzoyl-3,4,5,6-tetraphenyl-3,6-dihydro-1H-azocin-2-one (CID 98755392) is (3R,6R)-7-benzoyl-3,4,5,6-tetraphenyl-3,6-dihydro-1H-azocin-2-one.
What is the SMILES notation for (3R,6R)-7-benzoyl-3,4,5,6-tetraphenyl-3,6-dihydro-1H-azocin-2-one?
The canonical SMILES for (3R,6R)-7-benzoyl-3,4,5,6-tetraphenyl-3,6-dihydro-1H-azocin-2-one is O=C(C1=CNC(=O)[C@H](c2ccccc2)C(c2ccccc2)=C(c2ccccc2)[C@H]1c1ccccc1)c1ccccc1.
What is the InChIKey of (3R,6R)-7-benzoyl-3,4,5,6-tetraphenyl-3,6-dihydro-1H-azocin-2-one?
The InChIKey is BTFFKKISHQZFNP-MSEJLTFDSA-N. The full InChI is InChI=1S/C38H29NO2/c40-37(31-24-14-5-15-25-31)32-26-39-38(41)36(30-22-12-4-13-23-30)35(29-20-10-3-11-21-29)34(28-18-8-2-9-19-28)33(32)27-16-6-1-7-17-27/h1-26,33,36H,(H,39,41)/t33-,36+/m0/s1.
What are the key properties of (3R,6R)-7-benzoyl-3,4,5,6-tetraphenyl-3,6-dihydro-1H-azocin-2-one?
(3R,6R)-7-benzoyl-3,4,5,6-tetraphenyl-3,6-dihydro-1H-azocin-2-one has a molecular weight of 531.66 g/mol, XLogP of 8.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-7-benzoyl-3,4,5,6-tetraphenyl-3,6-dihydro-1H-azocin-2-one is sourced from PubChem (CID 98755392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).