N-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4-nitrobenzamide

C22H24FN3O3 — CID 98110213

IUPACN-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4-nitrobenzamide
SMILESO=C(NC1C[C@H]2CCC[C@H](C1)N2Cc1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H24FN3O3/c23-17-8-4-15(5-9-17)14-25-20-2-1-3-21(25)13-18(12-20)24-22(27)16-6-10-19(11-7-16)26(28)29/h4-11,18,20-21H,1-3,12-14H2,(H,24,27)/t20-,21-/m1/s1
InChIKeyPQRMINZJTYRPDG-NHCUHLMSSA-N
MW397.45 g/mol
LogP4.05
Rot. Bonds5

About N-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4-nitrobenzamide

N-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4-nitrobenzamide (PubChem CID 98110213) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is N-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4-nitrobenzamide
PubChem CID98110213
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC NameN-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4-nitrobenzamide
SMILESO=C(NC1C[C@H]2CCC[C@H](C1)N2Cc1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H24FN3O3/c23-17-8-4-15(5-9-17)14-25-20-2-1-3-21(25)13-18(12-20)24-22(27)16-6-10-19(11-7-16)26(28)29/h4-11,18,20-21H,1-3,12-14H2,(H,24,27)/t20-,21-/m1/s1
InChIKeyPQRMINZJTYRPDG-NHCUHLMSSA-N
XLogP4.05
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.05
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

N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
CID 43813930
N-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-methylbenzamide
CID 98110207
2-chloro-N-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 68822844
4-methoxy-N-[(1R,5R)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1467032
1-benzyl-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 3217267
N-cyclododecyl-4-nitrobenzamide
CID 19168070
1-(2,6-dimethylphenyl)-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 43813919
3-methyl-N-[(1S,5S)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1467036
(1S,5R)-N-cyclohexyl-3-[(4-fluorobenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 1467265
(1S,5S)-N-cyclohexyl-3-[(4-fluorobenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 1467264
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-fluorobenzamide
CID 3217171
1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 3217270

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4-nitrobenzamide?
The IUPAC name of N-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4-nitrobenzamide (CID 98110213) is N-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4-nitrobenzamide is O=C(NC1C[C@H]2CCC[C@H](C1)N2Cc1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4-nitrobenzamide?
The InChIKey is PQRMINZJTYRPDG-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H24FN3O3/c23-17-8-4-15(5-9-17)14-25-20-2-1-3-21(25)13-18(12-20)24-22(27)16-6-10-19(11-7-16)26(28)29/h4-11,18,20-21H,1-3,12-14H2,(H,24,27)/t20-,21-/m1/s1.
What are the key properties of N-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4-nitrobenzamide?
N-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4-nitrobenzamide has a molecular weight of 397.45 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4-nitrobenzamide is sourced from PubChem (CID 98110213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).