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

C21H23F2N3O — CID 7402590

IUPAC1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1F)NC1C[C@H]2CC[C@H](C1)N2Cc1ccccc1
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)/t17-,18-/m1/s1
InChIKeyXFBLGUFMDIBXAP-QZTJIDSGSA-N
MW371.43 g/mol
LogP4.28
Rot. Bonds4

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

1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea (PubChem CID 7402590) has the molecular formula C21H23F2N3O and a molecular weight of 371.43 g/mol. Its IUPAC name is 1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea
PubChem CID7402590
Molecular FormulaC21H23F2N3O
Molecular Weight371.43 g/mol
Exact Mass371.18
IUPAC Name1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1F)NC1C[C@H]2CC[C@H](C1)N2Cc1ccccc1
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)/t17-,18-/m1/s1
InChIKeyXFBLGUFMDIBXAP-QZTJIDSGSA-N
XLogP4.28
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-difluorophenyl)-3-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1467044
1-(1-benzylpiperidin-4-yl)-3-(2,4-difluorophenyl)urea
CID 972217
1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea
CID 3217238
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-chlorophenyl)urea
CID 43813857
1-(2,4-difluorophenyl)-3-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]urea
CID 6928627
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)urea
CID 98109906
1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea
CID 11902223
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-fluorobenzamide
CID 3217171
1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 3217270
1-[(1R,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methoxyphenyl)urea
CID 98110150
1-benzyl-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 3217267
1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methylphenyl)urea
CID 3217240

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea (CID 7402590) is 1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea is O=C(Nc1ccc(F)cc1F)NC1C[C@H]2CC[C@H](C1)N2Cc1ccccc1.
What is the InChIKey of 1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea?
The InChIKey is XFBLGUFMDIBXAP-QZTJIDSGSA-N. 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)/t17-,18-/m1/s1.
What are the key properties of 1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea?
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea has a molecular weight of 371.43 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 7402590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).