(1R,4R,5S)-2-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-3-one

C20H20N2O4 — CID 102231019

IUPAC(1R,4R,5S)-2-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(CN2C(=O)[C@@H]3C[C@H]2C[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H20N2O4/c1-26-17-8-2-13(3-9-17)12-21-16-10-18(19(11-16)20(21)23)14-4-6-15(7-5-14)22(24)25/h2-9,16,18-19H,10-12H2,1H3/t16-,18-,19-/m1/s1
InChIKeyOSKSZOISHSFODN-BHIYHBOVSA-N
MW352.39 g/mol
LogP3.51
Rot. Bonds5

About (1R,4R,5S)-2-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-3-one

(1R,4R,5S)-2-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-3-one (PubChem CID 102231019) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (1R,4R,5S)-2-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4R,5S)-2-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-3-one
PubChem CID102231019
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(1R,4R,5S)-2-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(CN2C(=O)[C@@H]3C[C@H]2C[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H20N2O4/c1-26-17-8-2-13(3-9-17)12-21-16-10-18(19(11-16)20(21)23)14-4-6-15(7-5-14)22(24)25/h2-9,16,18-19H,10-12H2,1H3/t16-,18-,19-/m1/s1
InChIKeyOSKSZOISHSFODN-BHIYHBOVSA-N
XLogP3.51
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.51
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

1-benzyl-2-(4-methoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine
CID 101217629
(6S)-4-[(4-methoxyphenyl)methyl]-6-(4-nitrophenyl)morpholin-3-one
CID 67354355
2-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]piperazine
CID 21331832
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
1-benzyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 2889339
4-hydroxy-3-[(4-methoxyphenyl)methyl]-6-nitro-4H-1,3-benzothiazine-2-thione
CID 132555313
1-[2-(4-chlorophenyl)cyclopropyl]-1-(4-methoxyphenyl)-N-[(4-nitrophenyl)methoxy]methanimine
CID 4527288
(3S)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 6925332
1-(4-methoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione
CID 8597408
(2S)-2-(4-nitrophenyl)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 139060052
1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
CID 8803994
1,3-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 143044407

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-2-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4R,5S)-2-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-3-one (CID 102231019) is (1R,4R,5S)-2-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4R,5S)-2-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4R,5S)-2-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-3-one is COc1ccc(CN2C(=O)[C@@H]3C[C@H]2C[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (1R,4R,5S)-2-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is OSKSZOISHSFODN-BHIYHBOVSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-26-17-8-2-13(3-9-17)12-21-16-10-18(19(11-16)20(21)23)14-4-6-15(7-5-14)22(24)25/h2-9,16,18-19H,10-12H2,1H3/t16-,18-,19-/m1/s1.
What are the key properties of (1R,4R,5S)-2-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-3-one?
(1R,4R,5S)-2-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 352.39 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-2-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 102231019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).