(1S,5R)-2-benzyl-8-(2-nitrophenyl)-2-azabicyclo[3.3.1]nonan-7-one

C21H22N2O3 — CID 134834955

IUPAC(1S,5R)-2-benzyl-8-(2-nitrophenyl)-2-azabicyclo[3.3.1]nonan-7-one
SMILESO=C1C[C@@H]2CCN(Cc3ccccc3)[C@@H](C2)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H22N2O3/c24-20-13-16-10-11-22(14-15-6-2-1-3-7-15)19(12-16)21(20)17-8-4-5-9-18(17)23(25)26/h1-9,16,19,21H,10-14H2/t16-,19+,21?/m1/s1
InChIKeyFAPSMLQEZGNLPG-NTEFNCDNSA-N
MW350.42 g/mol
LogP3.93
Rot. Bonds4

About (1S,5R)-2-benzyl-8-(2-nitrophenyl)-2-azabicyclo[3.3.1]nonan-7-one

(1S,5R)-2-benzyl-8-(2-nitrophenyl)-2-azabicyclo[3.3.1]nonan-7-one (PubChem CID 134834955) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (1S,5R)-2-benzyl-8-(2-nitrophenyl)-2-azabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-2-benzyl-8-(2-nitrophenyl)-2-azabicyclo[3.3.1]nonan-7-one
PubChem CID134834955
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(1S,5R)-2-benzyl-8-(2-nitrophenyl)-2-azabicyclo[3.3.1]nonan-7-one
SMILESO=C1C[C@@H]2CCN(Cc3ccccc3)[C@@H](C2)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H22N2O3/c24-20-13-16-10-11-22(14-15-6-2-1-3-7-15)19(12-16)21(20)17-8-4-5-9-18(17)23(25)26/h1-9,16,19,21H,10-14H2/t16-,19+,21?/m1/s1
InChIKeyFAPSMLQEZGNLPG-NTEFNCDNSA-N
XLogP3.93
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 142669503
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
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CID 78090939
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CID 84819083
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CID 155414561
(2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-nitrophenyl)-1,3-thiazolidin-4-one
CID 98173240
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CID 54235385
(6S,7R,11R)-10-benzyl-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),12,14-trien-3-one
CID 10980080
(4aR,7aR)-1-benzyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4-one
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4-benzyl-1-(2-nitrophenyl)piperidine
CID 7923050

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-benzyl-8-(2-nitrophenyl)-2-azabicyclo[3.3.1]nonan-7-one?
The IUPAC name of (1S,5R)-2-benzyl-8-(2-nitrophenyl)-2-azabicyclo[3.3.1]nonan-7-one (CID 134834955) is (1S,5R)-2-benzyl-8-(2-nitrophenyl)-2-azabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for (1S,5R)-2-benzyl-8-(2-nitrophenyl)-2-azabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for (1S,5R)-2-benzyl-8-(2-nitrophenyl)-2-azabicyclo[3.3.1]nonan-7-one is O=C1C[C@@H]2CCN(Cc3ccccc3)[C@@H](C2)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of (1S,5R)-2-benzyl-8-(2-nitrophenyl)-2-azabicyclo[3.3.1]nonan-7-one?
The InChIKey is FAPSMLQEZGNLPG-NTEFNCDNSA-N. The full InChI is InChI=1S/C21H22N2O3/c24-20-13-16-10-11-22(14-15-6-2-1-3-7-15)19(12-16)21(20)17-8-4-5-9-18(17)23(25)26/h1-9,16,19,21H,10-14H2/t16-,19+,21?/m1/s1.
What are the key properties of (1S,5R)-2-benzyl-8-(2-nitrophenyl)-2-azabicyclo[3.3.1]nonan-7-one?
(1S,5R)-2-benzyl-8-(2-nitrophenyl)-2-azabicyclo[3.3.1]nonan-7-one has a molecular weight of 350.42 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-benzyl-8-(2-nitrophenyl)-2-azabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 134834955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).