3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-fluoro-5-nitrophenyl)methanone

C14H16FN3O3 — CID 81486327

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-fluoro-5-nitrophenyl)methanone
SMILESO=C(c1cc(F)cc([N+](=O)[O-])c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H16FN3O3/c15-10-5-9(6-13(7-10)18(20)21)14(19)17-4-3-11-1-2-12(8-17)16-11/h5-7,11-12,16H,1-4,8H2
InChIKeyMSOYATUUJPTHKR-UHFFFAOYSA-N
MW293.30 g/mol
LogP1.70
Rot. Bonds2

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-fluoro-5-nitrophenyl)methanone

3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-fluoro-5-nitrophenyl)methanone (PubChem CID 81486327) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-fluoro-5-nitrophenyl)methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-fluoro-5-nitrophenyl)methanone
PubChem CID81486327
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-fluoro-5-nitrophenyl)methanone
SMILESO=C(c1cc(F)cc([N+](=O)[O-])c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H16FN3O3/c15-10-5-9(6-13(7-10)18(20)21)14(19)17-4-3-11-1-2-12(8-17)16-11/h5-7,11-12,16H,1-4,8H2
InChIKeyMSOYATUUJPTHKR-UHFFFAOYSA-N
XLogP1.70
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
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

(3-fluoro-5-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79421767
(3-fluoro-5-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114679873
1-(3-fluoro-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 81456648
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-nitrothiophen-3-yl)methanone
CID 81483358
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride
CID 86780037
3-(3-fluoro-5-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314555
[4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone
CID 106838782
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methyl-3-nitrophenyl)methanone
CID 81486037
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone
CID 81486470
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dibromophenyl)methanone
CID 107973543
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone
CID 81482499
[3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone;hydrochloride
CID 119594735

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-fluoro-5-nitrophenyl)methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-fluoro-5-nitrophenyl)methanone (CID 81486327) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-fluoro-5-nitrophenyl)methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-fluoro-5-nitrophenyl)methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-fluoro-5-nitrophenyl)methanone is O=C(c1cc(F)cc([N+](=O)[O-])c1)N1CCC2CCC(C1)N2.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-fluoro-5-nitrophenyl)methanone?
The InChIKey is MSOYATUUJPTHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3/c15-10-5-9(6-13(7-10)18(20)21)14(19)17-4-3-11-1-2-12(8-17)16-11/h5-7,11-12,16H,1-4,8H2.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-fluoro-5-nitrophenyl)methanone?
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-fluoro-5-nitrophenyl)methanone has a molecular weight of 293.30 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-fluoro-5-nitrophenyl)methanone is sourced from PubChem (CID 81486327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).