1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea

C19H25F2N3O — CID 98848171

IUPAC1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESCN1[C@H]2CCC[C@H]1CC(NC(=O)N[C@@H]1C[C@H]1c1cccc(F)c1F)C2
InChIInChI=1S/C19H25F2N3O/c1-24-12-4-2-5-13(24)9-11(8-12)22-19(25)23-17-10-15(17)14-6-3-7-16(20)18(14)21/h3,6-7,11-13,15,17H,2,4-5,8-10H2,1H3,(H2,22,23,25)/t12-,13-,15-,17+/m0/s1
InChIKeyDRWYGXNPGZVHLM-GZIXRCOHSA-N
MW349.43 g/mol
LogP3.14
Rot. Bonds3

About 1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea

1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea (PubChem CID 98848171) has the molecular formula C19H25F2N3O and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
PubChem CID98848171
Molecular FormulaC19H25F2N3O
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
SMILESCN1[C@H]2CCC[C@H]1CC(NC(=O)N[C@@H]1C[C@H]1c1cccc(F)c1F)C2
InChIInChI=1S/C19H25F2N3O/c1-24-12-4-2-5-13(24)9-11(8-12)22-19(25)23-17-10-15(17)14-6-3-7-16(20)18(14)21/h3,6-7,11-13,15,17H,2,4-5,8-10H2,1H3,(H2,22,23,25)/t12-,13-,15-,17+/m0/s1
InChIKeyDRWYGXNPGZVHLM-GZIXRCOHSA-N
XLogP3.14
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea with MolForge

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Related Compounds

1-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 100643274
1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
CID 96527477
1-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]-3-[(3S)-oxan-3-yl]urea
CID 128682857
cis-(1S,2R)-2-(2,4-difluorophenyl)-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropane-1-carboxamide
CID 98848072
1-(2-fluorophenyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)cyclopropane-1-carboxamide
CID 75374478
N-[(1R,2R)-2-(2,3-difluorophenyl)cyclopropyl]-2-(methylsulfamoyl)acetamide
CID 96958789
1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-propylcyclopropyl)urea
CID 75374838
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-(4-hydroxycyclohexyl)urea
CID 111422308
2-(2-fluorophenyl)-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 11888542
3-(chloromethyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
CID 65470268
4-fluoro-3-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide
CID 65470275
1-[2-(2-fluorophenyl)cyclopropyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111630928

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The IUPAC name of 1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea (CID 98848171) is 1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea.
What is the SMILES notation for 1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The canonical SMILES for 1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea is CN1[C@H]2CCC[C@H]1CC(NC(=O)N[C@@H]1C[C@H]1c1cccc(F)c1F)C2.
What is the InChIKey of 1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
The InChIKey is DRWYGXNPGZVHLM-GZIXRCOHSA-N. The full InChI is InChI=1S/C19H25F2N3O/c1-24-12-4-2-5-13(24)9-11(8-12)22-19(25)23-17-10-15(17)14-6-3-7-16(20)18(14)21/h3,6-7,11-13,15,17H,2,4-5,8-10H2,1H3,(H2,22,23,25)/t12-,13-,15-,17+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea?
1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea has a molecular weight of 349.43 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea is sourced from PubChem (CID 98848171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).