[(1S,5R)-7-benzoyl-6,7-diazabicyclo[3.2.2]non-8-en-6-yl]-phenylmethanone

C21H20N2O2 — CID 10314708

IUPAC[(1S,5R)-7-benzoyl-6,7-diazabicyclo[3.2.2]non-8-en-6-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1[C@@H]2C=C[C@@H](CCC2)N1C(=O)c1ccccc1
InChIInChI=1S/C21H20N2O2/c24-20(16-8-3-1-4-9-16)22-18-12-7-13-19(15-14-18)23(22)21(25)17-10-5-2-6-11-17/h1-6,8-11,14-15,18-19H,7,12-13H2/t18-,19+
InChIKeyNNQQXAKGCIPLRG-KDURUIRLSA-N
MW332.40 g/mol
LogP3.68
Rot. Bonds2

About [(1S,5R)-7-benzoyl-6,7-diazabicyclo[3.2.2]non-8-en-6-yl]-phenylmethanone

[(1S,5R)-7-benzoyl-6,7-diazabicyclo[3.2.2]non-8-en-6-yl]-phenylmethanone (PubChem CID 10314708) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is [(1S,5R)-7-benzoyl-6,7-diazabicyclo[3.2.2]non-8-en-6-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,5R)-7-benzoyl-6,7-diazabicyclo[3.2.2]non-8-en-6-yl]-phenylmethanone
PubChem CID10314708
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name[(1S,5R)-7-benzoyl-6,7-diazabicyclo[3.2.2]non-8-en-6-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1[C@@H]2C=C[C@@H](CCC2)N1C(=O)c1ccccc1
InChIInChI=1S/C21H20N2O2/c24-20(16-8-3-1-4-9-16)22-18-12-7-13-19(15-14-18)23(22)21(25)17-10-5-2-6-11-17/h1-6,8-11,14-15,18-19H,7,12-13H2/t18-,19+
InChIKeyNNQQXAKGCIPLRG-KDURUIRLSA-N
XLogP3.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
(3,3-dimethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-phenylmethanone
CID 15922262
dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate
CID 10341495
2-azabicyclo[2.2.1]hept-5-en-2-yl(phenyl)methanone
CID 15154157
(5-hydroxyazocan-1-yl)-phenylmethanone
CID 165346872
[(3aS,7aS)-3-benzoyl-2-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]-phenylmethanone
CID 102506692
(4-benzoylcyclohexyl)-phenylmethanone
CID 24722598
(6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone
CID 12599630
(2-hydroxypiperidin-1-yl)-phenylmethanone
CID 14920288
(3-benzoyl-2-methylidene-1,3-diazinan-1-yl)-phenylmethanone
CID 101497128
[(1R,4S)-6-hydroxy-5-azabicyclo[2.1.1]hexan-5-yl]-phenylmethanone
CID 15379256
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-7-benzoyl-6,7-diazabicyclo[3.2.2]non-8-en-6-yl]-phenylmethanone?
The IUPAC name of [(1S,5R)-7-benzoyl-6,7-diazabicyclo[3.2.2]non-8-en-6-yl]-phenylmethanone (CID 10314708) is [(1S,5R)-7-benzoyl-6,7-diazabicyclo[3.2.2]non-8-en-6-yl]-phenylmethanone.
What is the SMILES notation for [(1S,5R)-7-benzoyl-6,7-diazabicyclo[3.2.2]non-8-en-6-yl]-phenylmethanone?
The canonical SMILES for [(1S,5R)-7-benzoyl-6,7-diazabicyclo[3.2.2]non-8-en-6-yl]-phenylmethanone is O=C(c1ccccc1)N1[C@@H]2C=C[C@@H](CCC2)N1C(=O)c1ccccc1.
What is the InChIKey of [(1S,5R)-7-benzoyl-6,7-diazabicyclo[3.2.2]non-8-en-6-yl]-phenylmethanone?
The InChIKey is NNQQXAKGCIPLRG-KDURUIRLSA-N. The full InChI is InChI=1S/C21H20N2O2/c24-20(16-8-3-1-4-9-16)22-18-12-7-13-19(15-14-18)23(22)21(25)17-10-5-2-6-11-17/h1-6,8-11,14-15,18-19H,7,12-13H2/t18-,19+.
What are the key properties of [(1S,5R)-7-benzoyl-6,7-diazabicyclo[3.2.2]non-8-en-6-yl]-phenylmethanone?
[(1S,5R)-7-benzoyl-6,7-diazabicyclo[3.2.2]non-8-en-6-yl]-phenylmethanone has a molecular weight of 332.40 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-7-benzoyl-6,7-diazabicyclo[3.2.2]non-8-en-6-yl]-phenylmethanone is sourced from PubChem (CID 10314708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).