1-[(1S,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methoxyphenyl)urea

C22H26FN3O2 — CID 98109689

IUPAC1-[(1S,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC2C[C@@H]3CC[C@@H](C2)N3Cc2ccc(F)cc2)c1
InChIInChI=1S/C22H26FN3O2/c1-28-21-4-2-3-17(13-21)24-22(27)25-18-11-19-9-10-20(12-18)26(19)14-15-5-7-16(23)8-6-15/h2-8,13,18-20H,9-12,14H2,1H3,(H2,24,25,27)/t19-,20-/m0/s1
InChIKeyOYNIKFUSOVXHLH-PMACEKPBSA-N
MW383.47 g/mol
LogP4.15
Rot. Bonds5

About 1-[(1S,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methoxyphenyl)urea

1-[(1S,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methoxyphenyl)urea (PubChem CID 98109689) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 1-[(1S,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(1S,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methoxyphenyl)urea
PubChem CID98109689
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name1-[(1S,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC2C[C@@H]3CC[C@@H](C2)N3Cc2ccc(F)cc2)c1
InChIInChI=1S/C22H26FN3O2/c1-28-21-4-2-3-17(13-21)24-22(27)25-18-11-19-9-10-20(12-18)26(19)14-15-5-7-16(23)8-6-15/h2-8,13,18-20H,9-12,14H2,1H3,(H2,24,25,27)/t19-,20-/m0/s1
InChIKeyOYNIKFUSOVXHLH-PMACEKPBSA-N
XLogP4.15
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methoxyphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methylphenyl)urea
CID 3217240
1-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methoxyphenyl)urea
CID 1460691
1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1461728
1-[(1R,5R)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 50903492
1-(2,6-dimethylphenyl)-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 43813919
1-[(1R,5S)-8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methylphenyl)thiourea
CID 1461040
1-(3-methoxyphenyl)-3-pyrrolidin-3-ylurea
CID 61310941
1-(3-methoxyphenyl)-3-[3-[(3-methoxyphenyl)carbamoylamino]cyclohexyl]urea
CID 10295162
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,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea
CID 1461025
1-[(1R,5R)-8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea
CID 7389566

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[(1S,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methoxyphenyl)urea (CID 98109689) is 1-[(1S,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[(1S,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[(1S,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NC2C[C@@H]3CC[C@@H](C2)N3Cc2ccc(F)cc2)c1.
What is the InChIKey of 1-[(1S,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methoxyphenyl)urea?
The InChIKey is OYNIKFUSOVXHLH-PMACEKPBSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-28-21-4-2-3-17(13-21)24-22(27)25-18-11-19-9-10-20(12-18)26(19)14-15-5-7-16(23)8-6-15/h2-8,13,18-20H,9-12,14H2,1H3,(H2,24,25,27)/t19-,20-/m0/s1.
What are the key properties of 1-[(1S,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methoxyphenyl)urea?
1-[(1S,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methoxyphenyl)urea has a molecular weight of 383.47 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 98109689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).