1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methylphenyl)urea

C22H26FN3O — CID 3217240

IUPAC1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2CC3CCC(C2)N3Cc2ccc(F)cc2)c1
InChIInChI=1S/C22H26FN3O/c1-15-3-2-4-18(11-15)24-22(27)25-19-12-20-9-10-21(13-19)26(20)14-16-5-7-17(23)8-6-16/h2-8,11,19-21H,9-10,12-14H2,1H3,(H2,24,25,27)
InChIKeyKOJLJVJXUABZKQ-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.45
Rot. Bonds4

About 1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methylphenyl)urea

1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methylphenyl)urea (PubChem CID 3217240) has the molecular formula C22H26FN3O and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methylphenyl)urea
PubChem CID3217240
Molecular FormulaC22H26FN3O
Molecular Weight367.47 g/mol
Exact Mass367.21
IUPAC Name1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2CC3CCC(C2)N3Cc2ccc(F)cc2)c1
InChIInChI=1S/C22H26FN3O/c1-15-3-2-4-18(11-15)24-22(27)25-19-12-20-9-10-21(13-19)26(20)14-16-5-7-17(23)8-6-16/h2-8,11,19-21H,9-10,12-14H2,1H3,(H2,24,25,27)
InChIKeyKOJLJVJXUABZKQ-UHFFFAOYSA-N
XLogP4.45
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methoxyphenyl)urea
CID 98109689
1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 1460523
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3-methylphenyl)urea
CID 3217177
1-(2,6-dimethylphenyl)-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 43813919
1-[(1R,5R)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 50903492
1-[(1R,5S)-8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methylphenyl)thiourea
CID 1461040
1-[(1R,5R)-9-butyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 7403457
1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea
CID 1461025
1-(2,4-difluorophenyl)-3-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1467044
1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea
CID 3217238
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea
CID 7402590
1-(4-fluorophenyl)-3-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea
CID 1461031

Frequently Asked Questions

What is the IUPAC name of 1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methylphenyl)urea (CID 3217240) is 1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NC2CC3CCC(C2)N3Cc2ccc(F)cc2)c1.
What is the InChIKey of 1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methylphenyl)urea?
The InChIKey is KOJLJVJXUABZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O/c1-15-3-2-4-18(11-15)24-22(27)25-19-12-20-9-10-21(13-19)26(20)14-16-5-7-17(23)8-6-16/h2-8,11,19-21H,9-10,12-14H2,1H3,(H2,24,25,27).
What are the key properties of 1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methylphenyl)urea?
1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 367.47 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 3217240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).