4,8,9,10-tetraphenyl-1,3-diazatricyclo[5.1.1.13,5]decan-6-one

C32H28N2O — CID 2829339

IUPAC4,8,9,10-tetraphenyl-1,3-diazatricyclo[5.1.1.13,5]decan-6-one
SMILESO=C1C2C(c3ccccc3)N(CN3C(c4ccccc4)C1C3c1ccccc1)C2c1ccccc1
InChIInChI=1S/C32H28N2O/c35-32-26-28(22-13-5-1-6-14-22)33(29(26)23-15-7-2-8-16-23)21-34-30(24-17-9-3-10-18-24)27(32)31(34)25-19-11-4-12-20-25/h1-20,26-31H,21H2
InChIKeyGQEOESVBSCGECK-UHFFFAOYSA-N
MW456.59 g/mol
LogP6.36
Rot. Bonds4

About 4,8,9,10-tetraphenyl-1,3-diazatricyclo[5.1.1.13,5]decan-6-one

4,8,9,10-tetraphenyl-1,3-diazatricyclo[5.1.1.13,5]decan-6-one (PubChem CID 2829339) has the molecular formula C32H28N2O and a molecular weight of 456.59 g/mol. Its IUPAC name is 4,8,9,10-tetraphenyl-1,3-diazatricyclo[5.1.1.13,5]decan-6-one.

Molecular Properties

Compound Name4,8,9,10-tetraphenyl-1,3-diazatricyclo[5.1.1.13,5]decan-6-one
PubChem CID2829339
Molecular FormulaC32H28N2O
Molecular Weight456.59 g/mol
Exact Mass456.22
IUPAC Name4,8,9,10-tetraphenyl-1,3-diazatricyclo[5.1.1.13,5]decan-6-one
SMILESO=C1C2C(c3ccccc3)N(CN3C(c4ccccc4)C1C3c1ccccc1)C2c1ccccc1
InChIInChI=1S/C32H28N2O/c35-32-26-28(22-13-5-1-6-14-22)33(29(26)23-15-7-2-8-16-23)21-34-30(24-17-9-3-10-18-24)27(32)31(34)25-19-11-4-12-20-25/h1-20,26-31H,21H2
InChIKeyGQEOESVBSCGECK-UHFFFAOYSA-N
XLogP6.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,8,9,10-tetraphenyl-1,3-diazatricyclo[5.1.1.13,5]decan-6-one?
The IUPAC name of 4,8,9,10-tetraphenyl-1,3-diazatricyclo[5.1.1.13,5]decan-6-one (CID 2829339) is 4,8,9,10-tetraphenyl-1,3-diazatricyclo[5.1.1.13,5]decan-6-one.
What is the SMILES notation for 4,8,9,10-tetraphenyl-1,3-diazatricyclo[5.1.1.13,5]decan-6-one?
The canonical SMILES for 4,8,9,10-tetraphenyl-1,3-diazatricyclo[5.1.1.13,5]decan-6-one is O=C1C2C(c3ccccc3)N(CN3C(c4ccccc4)C1C3c1ccccc1)C2c1ccccc1.
What is the InChIKey of 4,8,9,10-tetraphenyl-1,3-diazatricyclo[5.1.1.13,5]decan-6-one?
The InChIKey is GQEOESVBSCGECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O/c35-32-26-28(22-13-5-1-6-14-22)33(29(26)23-15-7-2-8-16-23)21-34-30(24-17-9-3-10-18-24)27(32)31(34)25-19-11-4-12-20-25/h1-20,26-31H,21H2.
What are the key properties of 4,8,9,10-tetraphenyl-1,3-diazatricyclo[5.1.1.13,5]decan-6-one?
4,8,9,10-tetraphenyl-1,3-diazatricyclo[5.1.1.13,5]decan-6-one has a molecular weight of 456.59 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8,9,10-tetraphenyl-1,3-diazatricyclo[5.1.1.13,5]decan-6-one is sourced from PubChem (CID 2829339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).