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

C18H24FN3O — CID 1461746

IUPAC1-(3-fluorophenyl)-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESC=CCN1[C@H]2CCC[C@H]1CC(NC(=O)Nc1cccc(F)c1)C2
InChIInChI=1S/C18H24FN3O/c1-2-9-22-16-7-4-8-17(22)12-15(11-16)21-18(23)20-14-6-3-5-13(19)10-14/h2-3,5-6,10,15-17H,1,4,7-9,11-12H2,(H2,20,21,23)/t16-,17-/m0/s1
InChIKeyKQWXLKHHSGZXMJ-IRXDYDNUSA-N
MW317.41 g/mol
LogP3.52
Rot. Bonds4

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

1-(3-fluorophenyl)-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea (PubChem CID 1461746) has the molecular formula C18H24FN3O and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
PubChem CID1461746
Molecular FormulaC18H24FN3O
Molecular Weight317.41 g/mol
Exact Mass317.19
IUPAC Name1-(3-fluorophenyl)-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESC=CCN1[C@H]2CCC[C@H]1CC(NC(=O)Nc1cccc(F)c1)C2
InChIInChI=1S/C18H24FN3O/c1-2-9-22-16-7-4-8-17(22)12-15(11-16)21-18(23)20-14-6-3-5-13(19)10-14/h2-3,5-6,10,15-17H,1,4,7-9,11-12H2,(H2,20,21,23)/t16-,17-/m0/s1
InChIKeyKQWXLKHHSGZXMJ-IRXDYDNUSA-N
XLogP3.52
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1461728
1-(3-fluorophenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 3217300
1-(3-aminocyclobutyl)-3-(3-fluorophenyl)urea
CID 61029509
1-cyclohexyl-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 98110146
(1S,5R)-3-(cyclopropanecarbonylamino)-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 11902412
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-[(1R,5R)-9-butyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 7403457
1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methylphenyl)urea
CID 3217240
(1R,5R)-3-(2,2-dimethylpropanoylamino)-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 98110472
(1S,5S)-3-benzamido-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 98110463
(1R,5R)-3-[(4-fluorobenzoyl)amino]-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 7403583

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea (CID 1461746) is 1-(3-fluorophenyl)-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea is C=CCN1[C@H]2CCC[C@H]1CC(NC(=O)Nc1cccc(F)c1)C2.
What is the InChIKey of 1-(3-fluorophenyl)-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The InChIKey is KQWXLKHHSGZXMJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H24FN3O/c1-2-9-22-16-7-4-8-17(22)12-15(11-16)21-18(23)20-14-6-3-5-13(19)10-14/h2-3,5-6,10,15-17H,1,4,7-9,11-12H2,(H2,20,21,23)/t16-,17-/m0/s1.
What are the key properties of 1-(3-fluorophenyl)-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
1-(3-fluorophenyl)-3-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea has a molecular weight of 317.41 g/mol, XLogP of 3.52, 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-[(1S,5S)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea is sourced from PubChem (CID 1461746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).