1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea

C21H24F2N3O+ — CID 11902223

IUPAC1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1F)NC1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1
InChIInChI=1S/C21H23F2N3O/c22-15-6-9-20(19(23)10-15)25-21(27)24-16-11-17-7-8-18(12-16)26(17)13-14-4-2-1-3-5-14/h1-6,9-10,16-18H,7-8,11-13H2,(H2,24,25,27)/p+1/t16?,17-,18+
InChIKeyXFBLGUFMDIBXAP-AYHJJNSGSA-O
MW372.44 g/mol
LogP2.86
Rot. Bonds4

About 1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea

1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea (PubChem CID 11902223) has the molecular formula C21H24F2N3O+ and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea
PubChem CID11902223
Molecular FormulaC21H24F2N3O+
Molecular Weight372.44 g/mol
Exact Mass372.19
IUPAC Name1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1F)NC1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1
InChIInChI=1S/C21H23F2N3O/c22-15-6-9-20(19(23)10-15)25-21(27)24-16-11-17-7-8-18(12-16)26(17)13-14-4-2-1-3-5-14/h1-6,9-10,16-18H,7-8,11-13H2,(H2,24,25,27)/p+1/t16?,17-,18+
InChIKeyXFBLGUFMDIBXAP-AYHJJNSGSA-O
XLogP2.86
TPSA45.57 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze 1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea with MolForge

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Related Compounds

1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-phenylurea
CID 7402606
1-benzyl-3-[(1S,5R)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]urea
CID 7399659
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea
CID 7402590
1-(1-benzylpiperidin-4-yl)-3-(2,4-difluorophenyl)urea
CID 972217
1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 7402582
N-cyclopropyl-2-[(2,4-difluorophenyl)carbamoylamino]-3-phenylpropanamide
CID 47093309
1-(2,4-difluorophenyl)-3-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]urea
CID 6928627
1-(2,4-difluorophenyl)-3-(4-oxocyclohexyl)urea
CID 43652927
1-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)urea
CID 50937969
1-(2-fluorophenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
CID 7399790
1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea
CID 50937937
1-(2-fluorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
CID 11902309

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea (CID 11902223) is 1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea is O=C(Nc1ccc(F)cc1F)NC1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1.
What is the InChIKey of 1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea?
The InChIKey is XFBLGUFMDIBXAP-AYHJJNSGSA-O. The full InChI is InChI=1S/C21H23F2N3O/c22-15-6-9-20(19(23)10-15)25-21(27)24-16-11-17-7-8-18(12-16)26(17)13-14-4-2-1-3-5-14/h1-6,9-10,16-18H,7-8,11-13H2,(H2,24,25,27)/p+1/t16?,17-,18+.
What are the key properties of 1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea?
1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea has a molecular weight of 372.44 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 11902223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).