1-benzyl-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea

C23H28FN3O — CID 3217267

IUPAC1-benzyl-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESO=C(NCc1ccccc1)NC1CC2CCCC(C1)N2Cc1ccc(F)cc1
InChIInChI=1S/C23H28FN3O/c24-19-11-9-18(10-12-19)16-27-21-7-4-8-22(27)14-20(13-21)26-23(28)25-15-17-5-2-1-3-6-17/h1-3,5-6,9-12,20-22H,4,7-8,13-16H2,(H2,25,26,28)
InChIKeyQPGICWBLGNPWNH-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.21
Rot. Bonds5

About 1-benzyl-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea

1-benzyl-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea (PubChem CID 3217267) has the molecular formula C23H28FN3O and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-benzyl-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
PubChem CID3217267
Molecular FormulaC23H28FN3O
Molecular Weight381.50 g/mol
Exact Mass381.22
IUPAC Name1-benzyl-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESO=C(NCc1ccccc1)NC1CC2CCCC(C1)N2Cc1ccc(F)cc1
InChIInChI=1S/C23H28FN3O/c24-19-11-9-18(10-12-19)16-27-21-7-4-8-22(27)14-20(13-21)26-23(28)25-15-17-5-2-1-3-6-17/h1-3,5-6,9-12,20-22H,4,7-8,13-16H2,(H2,25,26,28)
InChIKeyQPGICWBLGNPWNH-UHFFFAOYSA-N
XLogP4.21
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 3217270
N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
CID 43813930
1-(2,6-dimethylphenyl)-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 43813919
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
CID 70122183
N-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-methylbenzamide
CID 98110207
1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea
CID 3217238
1-benzyl-3-[(1S,5R)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]urea
CID 7399659
1-[(1S,5R)-9-[(4-chlorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea
CID 1467219
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea
CID 7402590
N-[(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]pyrrolidine-1-carboxamide
CID 1461805
1-[(1R,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methoxyphenyl)urea
CID 98110150
2-chloro-N-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 68822844

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The IUPAC name of 1-benzyl-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea (CID 3217267) is 1-benzyl-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea.
What is the SMILES notation for 1-benzyl-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The canonical SMILES for 1-benzyl-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea is O=C(NCc1ccccc1)NC1CC2CCCC(C1)N2Cc1ccc(F)cc1.
What is the InChIKey of 1-benzyl-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The InChIKey is QPGICWBLGNPWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O/c24-19-11-9-18(10-12-19)16-27-21-7-4-8-22(27)14-20(13-21)26-23(28)25-15-17-5-2-1-3-6-17/h1-3,5-6,9-12,20-22H,4,7-8,13-16H2,(H2,25,26,28).
What are the key properties of 1-benzyl-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea?
1-benzyl-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea has a molecular weight of 381.50 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea is sourced from PubChem (CID 3217267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).