1-benzyl-3-[(1S,5R)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]urea

C22H27FN3O+ — CID 7399659

IUPAC1-benzyl-3-[(1S,5R)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]urea
SMILESO=C(NCc1ccccc1)NC1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccc(F)cc1
InChIInChI=1S/C22H26FN3O/c23-18-8-6-17(7-9-18)15-26-20-10-11-21(26)13-19(12-20)25-22(27)24-14-16-4-2-1-3-5-16/h1-9,19-21H,10-15H2,(H2,24,25,27)/p+1/t19?,20-,21+
InChIKeyQUYOABMKNKKFBH-SEJPIABJSA-O
MW368.48 g/mol
LogP2.40
Rot. Bonds5

About 1-benzyl-3-[(1S,5R)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]urea

1-benzyl-3-[(1S,5R)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]urea (PubChem CID 7399659) has the molecular formula C22H27FN3O+ and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-benzyl-3-[(1S,5R)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[(1S,5R)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]urea
PubChem CID7399659
Molecular FormulaC22H27FN3O+
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name1-benzyl-3-[(1S,5R)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]urea
SMILESO=C(NCc1ccccc1)NC1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccc(F)cc1
InChIInChI=1S/C22H26FN3O/c23-18-8-6-17(7-9-18)15-26-20-10-11-21(26)13-19(12-20)25-22(27)24-14-16-4-2-1-3-5-16/h1-9,19-21H,10-15H2,(H2,24,25,27)/p+1/t19?,20-,21+
InChIKeyQUYOABMKNKKFBH-SEJPIABJSA-O
XLogP2.40
TPSA45.57 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-phenylurea
CID 7402606
1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea
CID 11902223
1-benzyl-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 3217267
4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 61190166
1-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)urea
CID 50937969
N-[(1R,5S)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-fluorobenzamide
CID 11861829
1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 7402582
N-[(1S,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
CID 11902322
1-benzyl-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 24664741
3-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-1,1-diethylurea
CID 50937696
1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-fluorophenyl)methyl]thiourea
CID 7477674
1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea
CID 50937937

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1S,5R)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]urea?
The IUPAC name of 1-benzyl-3-[(1S,5R)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]urea (CID 7399659) is 1-benzyl-3-[(1S,5R)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]urea.
What is the SMILES notation for 1-benzyl-3-[(1S,5R)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]urea?
The canonical SMILES for 1-benzyl-3-[(1S,5R)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]urea is O=C(NCc1ccccc1)NC1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccc(F)cc1.
What is the InChIKey of 1-benzyl-3-[(1S,5R)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]urea?
The InChIKey is QUYOABMKNKKFBH-SEJPIABJSA-O. The full InChI is InChI=1S/C22H26FN3O/c23-18-8-6-17(7-9-18)15-26-20-10-11-21(26)13-19(12-20)25-22(27)24-14-16-4-2-1-3-5-16/h1-9,19-21H,10-15H2,(H2,24,25,27)/p+1/t19?,20-,21+.
What are the key properties of 1-benzyl-3-[(1S,5R)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]urea?
1-benzyl-3-[(1S,5R)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]urea has a molecular weight of 368.48 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1S,5R)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]urea is sourced from PubChem (CID 7399659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).