(1S,4S)-2-(2-fluoroethyl)-5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane

C13H16FN3O2 — CID 176615901

IUPAC(1S,4S)-2-(2-fluoroethyl)-5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESO=[N+]([O-])c1ccc(N2C[C@@H]3C[C@H]2CN3CCF)cc1
InChIInChI=1S/C13H16FN3O2/c14-5-6-15-8-13-7-12(15)9-16(13)10-1-3-11(4-2-10)17(18)19/h1-4,12-13H,5-9H2/t12-,13-/m0/s1
InChIKeyYAPXJAZWFLYQLW-STQMWFEESA-N
MW265.29 g/mol
LogP1.83
Rot. Bonds4

About (1S,4S)-2-(2-fluoroethyl)-5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-(2-fluoroethyl)-5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 176615901) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is (1S,4S)-2-(2-fluoroethyl)-5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-(2-fluoroethyl)-5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID176615901
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name(1S,4S)-2-(2-fluoroethyl)-5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESO=[N+]([O-])c1ccc(N2C[C@@H]3C[C@H]2CN3CCF)cc1
InChIInChI=1S/C13H16FN3O2/c14-5-6-15-8-13-7-12(15)9-16(13)10-1-3-11(4-2-10)17(18)19/h1-4,12-13H,5-9H2/t12-,13-/m0/s1
InChIKeyYAPXJAZWFLYQLW-STQMWFEESA-N
XLogP1.83
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.83
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

2-[5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
CID 67511428
2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptane
CID 123155106
tert-butyl 5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59410313
[4-methyl-1-(4-nitrophenyl)piperazin-2-yl]methanol
CID 155147218
1,4-bis(4-nitrophenyl)-2,5-diphenylpiperazine
CID 101127745
4-hydroxy-1-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 4844978
1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]aziridine
CID 89119970
3-(4-nitrophenyl)imidazolidine-4-carbaldehyde
CID 174351316
methyl 1-(4-nitrophenyl)aziridine-2-carboxylate
CID 11368029
1-[1-(4-nitrophenyl)azetidin-3-yl]piperazine
CID 66195237
1-(4-nitrophenyl)-2,3-dihydropyrrole
CID 67551933
2-methyl-1-(4-nitrophenyl)piperidin-4-amine
CID 115313391

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(2-fluoroethyl)-5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-(2-fluoroethyl)-5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane (CID 176615901) is (1S,4S)-2-(2-fluoroethyl)-5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-(2-fluoroethyl)-5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-(2-fluoroethyl)-5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane is O=[N+]([O-])c1ccc(N2C[C@@H]3C[C@H]2CN3CCF)cc1.
What is the InChIKey of (1S,4S)-2-(2-fluoroethyl)-5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is YAPXJAZWFLYQLW-STQMWFEESA-N. The full InChI is InChI=1S/C13H16FN3O2/c14-5-6-15-8-13-7-12(15)9-16(13)10-1-3-11(4-2-10)17(18)19/h1-4,12-13H,5-9H2/t12-,13-/m0/s1.
What are the key properties of (1S,4S)-2-(2-fluoroethyl)-5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-(2-fluoroethyl)-5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 265.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(2-fluoroethyl)-5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 176615901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).