(1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptan-3-one

C11H12N2O — CID 10726273

IUPAC(1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESO=C1[C@@H]2C[C@@H](CN2)N1c1ccccc1
InChIInChI=1S/C11H12N2O/c14-11-10-6-9(7-12-10)13(11)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2/t9-,10-/m0/s1
InChIKeyPGEZKYGVUZRVNR-UWVGGRQHSA-N
MW188.23 g/mol
LogP0.76
Rot. Bonds1

About (1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptan-3-one

(1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 10726273) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is (1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID10726273
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name(1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESO=C1[C@@H]2C[C@@H](CN2)N1c1ccccc1
InChIInChI=1S/C11H12N2O/c14-11-10-6-9(7-12-10)13(11)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2/t9-,10-/m0/s1
InChIKeyPGEZKYGVUZRVNR-UWVGGRQHSA-N
XLogP0.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 10726273) is (1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptan-3-one is O=C1[C@@H]2C[C@@H](CN2)N1c1ccccc1.
What is the InChIKey of (1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is PGEZKYGVUZRVNR-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H12N2O/c14-11-10-6-9(7-12-10)13(11)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2/t9-,10-/m0/s1.
What are the key properties of (1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptan-3-one?
(1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 188.23 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 10726273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).