1-(2-fluorophenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea

C19H28FN3O — CID 3354769

IUPAC1-(2-fluorophenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESCC(C)CN1C2CCCC1CC(NC(=O)Nc1ccccc1F)C2
InChIInChI=1S/C19H28FN3O/c1-13(2)12-23-15-6-5-7-16(23)11-14(10-15)21-19(24)22-18-9-4-3-8-17(18)20/h3-4,8-9,13-16H,5-7,10-12H2,1-2H3,(H2,21,22,24)
InChIKeyPTOJLODLYBKWDN-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.99
Rot. Bonds4

About 1-(2-fluorophenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea

1-(2-fluorophenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea (PubChem CID 3354769) has the molecular formula C19H28FN3O and a molecular weight of 333.45 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
PubChem CID3354769
Molecular FormulaC19H28FN3O
Molecular Weight333.45 g/mol
Exact Mass333.22
IUPAC Name1-(2-fluorophenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESCC(C)CN1C2CCCC1CC(NC(=O)Nc1ccccc1F)C2
InChIInChI=1S/C19H28FN3O/c1-13(2)12-23-15-6-5-7-16(23)11-14(10-15)21-19(24)22-18-9-4-3-8-17(18)20/h3-4,8-9,13-16H,5-7,10-12H2,1-2H3,(H2,21,22,24)
InChIKeyPTOJLODLYBKWDN-UHFFFAOYSA-N
XLogP3.99
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 1461381
1-(2-phenylphenyl)-3-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1461532
1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 3217270
3-methyl-N-[(1S,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1461212
1-[(1R,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methoxyphenyl)urea
CID 98110150
1-(2,4-difluorophenyl)-3-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1467044
1-(2-fluorophenyl)-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea
CID 32534093
1-(2-fluorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
CID 11902309
1-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 98110338
1-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2-fluorophenyl)urea
CID 154820568
1-(3-methylphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 3217885
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea
CID 7402590

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea (CID 3354769) is 1-(2-fluorophenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea is CC(C)CN1C2CCCC1CC(NC(=O)Nc1ccccc1F)C2.
What is the InChIKey of 1-(2-fluorophenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The InChIKey is PTOJLODLYBKWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O/c1-13(2)12-23-15-6-5-7-16(23)11-14(10-15)21-19(24)22-18-9-4-3-8-17(18)20/h3-4,8-9,13-16H,5-7,10-12H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-(2-fluorophenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea?
1-(2-fluorophenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea has a molecular weight of 333.45 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea is sourced from PubChem (CID 3354769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).