1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea

C27H28FN3O — CID 3217238

IUPAC1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea
SMILESO=C(Nc1ccccc1-c1ccccc1)NC1CC2CCC(C1)N2Cc1ccc(F)cc1
InChIInChI=1S/C27H28FN3O/c28-21-12-10-19(11-13-21)18-31-23-14-15-24(31)17-22(16-23)29-27(32)30-26-9-5-4-8-25(26)20-6-2-1-3-7-20/h1-13,22-24H,14-18H2,(H2,29,30,32)
InChIKeyZODWYWLVGHJKIW-UHFFFAOYSA-N
MW429.54 g/mol
LogP5.81
Rot. Bonds5

About 1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea

1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea (PubChem CID 3217238) has the molecular formula C27H28FN3O and a molecular weight of 429.54 g/mol. Its IUPAC name is 1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea.

Molecular Properties

Compound Name1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea
PubChem CID3217238
Molecular FormulaC27H28FN3O
Molecular Weight429.54 g/mol
Exact Mass429.22
IUPAC Name1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea
SMILESO=C(Nc1ccccc1-c1ccccc1)NC1CC2CCC(C1)N2Cc1ccc(F)cc1
InChIInChI=1S/C27H28FN3O/c28-21-12-10-19(11-13-21)18-31-23-14-15-24(31)17-22(16-23)29-27(32)30-26-9-5-4-8-25(26)20-6-2-1-3-7-20/h1-13,22-24H,14-18H2,(H2,29,30,32)
InChIKeyZODWYWLVGHJKIW-UHFFFAOYSA-N
XLogP5.81
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea?
The IUPAC name of 1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea (CID 3217238) is 1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea.
What is the SMILES notation for 1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea?
The canonical SMILES for 1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea is O=C(Nc1ccccc1-c1ccccc1)NC1CC2CCC(C1)N2Cc1ccc(F)cc1.
What is the InChIKey of 1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea?
The InChIKey is ZODWYWLVGHJKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O/c28-21-12-10-19(11-13-21)18-31-23-14-15-24(31)17-22(16-23)29-27(32)30-26-9-5-4-8-25(26)20-6-2-1-3-7-20/h1-13,22-24H,14-18H2,(H2,29,30,32).
What are the key properties of 1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea?
1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea has a molecular weight of 429.54 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea is sourced from PubChem (CID 3217238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).