1-(2-fluorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea

C18H25FN3O+ — CID 11902309

IUPAC1-(2-fluorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
SMILESC=CC[NH+]1[C@@H]2CCC[C@H]1CC(NC(=O)Nc1ccccc1F)C2
InChIInChI=1S/C18H24FN3O/c1-2-10-22-14-6-5-7-15(22)12-13(11-14)20-18(23)21-17-9-4-3-8-16(17)19/h2-4,8-9,13-15H,1,5-7,10-12H2,(H2,20,21,23)/p+1/t13?,14-,15+
InChIKeyNMPDIUMGTCTQJT-GOOCMWNKSA-O
MW318.42 g/mol
LogP2.10
Rot. Bonds4

About 1-(2-fluorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea

1-(2-fluorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea (PubChem CID 11902309) has the molecular formula C18H25FN3O+ and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
PubChem CID11902309
Molecular FormulaC18H25FN3O+
Molecular Weight318.42 g/mol
Exact Mass318.20
IUPAC Name1-(2-fluorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
SMILESC=CC[NH+]1[C@@H]2CCC[C@H]1CC(NC(=O)Nc1ccccc1F)C2
InChIInChI=1S/C18H24FN3O/c1-2-10-22-14-6-5-7-15(22)12-13(11-14)20-18(23)21-17-9-4-3-8-16(17)19/h2-4,8-9,13-15H,1,5-7,10-12H2,(H2,20,21,23)/p+1/t13?,14-,15+
InChIKeyNMPDIUMGTCTQJT-GOOCMWNKSA-O
XLogP2.10
TPSA45.57 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorophenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
CID 7399790
1-(3-chlorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
CID 11902311
1-(2-fluorophenyl)-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea
CID 32534093
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CID 3354769
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CID 11902223
1-(2-fluorophenyl)-3-(2-hydroxycyclohexyl)urea
CID 60612560
1-(2-fluorophenyl)-3-piperidin-4-ylurea
CID 16785411
1-(2-aminocyclopropyl)-3-(2-fluorophenyl)urea
CID 43596595
1-ethenyl-3-(2-fluorophenyl)urea
CID 108909167
1-(2-carbamothioyl-3-fluorophenyl)-3-cyclobutylurea
CID 116658288
N-[2-(cyclohexylcarbamoylamino)phenyl]acetamide
CID 113093681
1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-phenylurea
CID 7402606

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea (CID 11902309) is 1-(2-fluorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea is C=CC[NH+]1[C@@H]2CCC[C@H]1CC(NC(=O)Nc1ccccc1F)C2.
What is the InChIKey of 1-(2-fluorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea?
The InChIKey is NMPDIUMGTCTQJT-GOOCMWNKSA-O. The full InChI is InChI=1S/C18H24FN3O/c1-2-10-22-14-6-5-7-15(22)12-13(11-14)20-18(23)21-17-9-4-3-8-16(17)19/h2-4,8-9,13-15H,1,5-7,10-12H2,(H2,20,21,23)/p+1/t13?,14-,15+.
What are the key properties of 1-(2-fluorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea?
1-(2-fluorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea has a molecular weight of 318.42 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea is sourced from PubChem (CID 11902309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).