1-(2,6-dimethylphenyl)-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea

C24H30FN3O — CID 43813919

IUPAC1-(2,6-dimethylphenyl)-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESCc1cccc(C)c1NC(=O)NC1CC2CCCC(C1)N2Cc1ccc(F)cc1
InChIInChI=1S/C24H30FN3O/c1-16-5-3-6-17(2)23(16)27-24(29)26-20-13-21-7-4-8-22(14-20)28(21)15-18-9-11-19(25)12-10-18/h3,5-6,9-12,20-22H,4,7-8,13-15H2,1-2H3,(H2,26,27,29)
InChIKeyJIUUAPHQOIMPRN-UHFFFAOYSA-N
MW395.52 g/mol
LogP5.15
Rot. Bonds4

About 1-(2,6-dimethylphenyl)-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea

1-(2,6-dimethylphenyl)-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea (PubChem CID 43813919) has the molecular formula C24H30FN3O and a molecular weight of 395.52 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
PubChem CID43813919
Molecular FormulaC24H30FN3O
Molecular Weight395.52 g/mol
Exact Mass395.24
IUPAC Name1-(2,6-dimethylphenyl)-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESCc1cccc(C)c1NC(=O)NC1CC2CCCC(C1)N2Cc1ccc(F)cc1
InChIInChI=1S/C24H30FN3O/c1-16-5-3-6-17(2)23(16)27-24(29)26-20-13-21-7-4-8-22(14-20)28(21)15-18-9-11-19(25)12-10-18/h3,5-6,9-12,20-22H,4,7-8,13-15H2,1-2H3,(H2,26,27,29)
InChIKeyJIUUAPHQOIMPRN-UHFFFAOYSA-N
XLogP5.15
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.52
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-methylbenzamide
CID 98110207
1-(2,6-dimethylphenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 6421283
1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methylphenyl)urea
CID 3217240
1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)thiourea
CID 43813924
1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 3217270
1-(2,4-difluorophenyl)-3-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1467044
1-benzyl-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 3217267
N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
CID 43813930
1-[(1S,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methoxyphenyl)urea
CID 98109689
1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea
CID 3217809
1-[(1S,5S)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)thiourea
CID 98110191
1-[(1R,5R)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 50903492

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea (CID 43813919) is 1-(2,6-dimethylphenyl)-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea is Cc1cccc(C)c1NC(=O)NC1CC2CCCC(C1)N2Cc1ccc(F)cc1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The InChIKey is JIUUAPHQOIMPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O/c1-16-5-3-6-17(2)23(16)27-24(29)26-20-13-21-7-4-8-22(14-20)28(21)15-18-9-11-19(25)12-10-18/h3,5-6,9-12,20-22H,4,7-8,13-15H2,1-2H3,(H2,26,27,29).
What are the key properties of 1-(2,6-dimethylphenyl)-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea?
1-(2,6-dimethylphenyl)-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea has a molecular weight of 395.52 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea is sourced from PubChem (CID 43813919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).