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

C23H28FN3O — CID 3218129

IUPAC1-(3-fluorophenyl)-3-[9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESCc1ccc(CN2C3CCCC2CC(NC(=O)Nc2cccc(F)c2)C3)cc1
InChIInChI=1S/C23H28FN3O/c1-16-8-10-17(11-9-16)15-27-21-6-3-7-22(27)14-20(13-21)26-23(28)25-19-5-2-4-18(24)12-19/h2,4-5,8-12,20-22H,3,6-7,13-15H2,1H3,(H2,25,26,28)
InChIKeyCYWSUVZPOIZCRQ-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.84
Rot. Bonds4

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

1-(3-fluorophenyl)-3-[9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea (PubChem CID 3218129) has the molecular formula C23H28FN3O and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
PubChem CID3218129
Molecular FormulaC23H28FN3O
Molecular Weight381.50 g/mol
Exact Mass381.22
IUPAC Name1-(3-fluorophenyl)-3-[9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESCc1ccc(CN2C3CCCC2CC(NC(=O)Nc2cccc(F)c2)C3)cc1
InChIInChI=1S/C23H28FN3O/c1-16-8-10-17(11-9-16)15-27-21-6-3-7-22(27)14-20(13-21)26-23(28)25-19-5-2-4-18(24)12-19/h2,4-5,8-12,20-22H,3,6-7,13-15H2,1H3,(H2,25,26,28)
InChIKeyCYWSUVZPOIZCRQ-UHFFFAOYSA-N
XLogP4.84
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea (CID 3218129) is 1-(3-fluorophenyl)-3-[9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea is Cc1ccc(CN2C3CCCC2CC(NC(=O)Nc2cccc(F)c2)C3)cc1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The InChIKey is CYWSUVZPOIZCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O/c1-16-8-10-17(11-9-16)15-27-21-6-3-7-22(27)14-20(13-21)26-23(28)25-19-5-2-4-18(24)12-19/h2,4-5,8-12,20-22H,3,6-7,13-15H2,1H3,(H2,25,26,28).
What are the key properties of 1-(3-fluorophenyl)-3-[9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea?
1-(3-fluorophenyl)-3-[9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea has a molecular weight of 381.50 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea is sourced from PubChem (CID 3218129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).