1-benzyl-1-(2,2-difluoroethyl)-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea

C18H24F2N2O2 — CID 97225282

IUPAC1-benzyl-1-(2,2-difluoroethyl)-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
SMILESCC1(C)[C@H](NC(=O)N(Cc2ccccc2)CC(F)F)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C18H24F2N2O2/c1-18(2)15(13-8-9-24-16(13)18)21-17(23)22(11-14(19)20)10-12-6-4-3-5-7-12/h3-7,13-16H,8-11H2,1-2H3,(H,21,23)/t13-,15+,16-/m0/s1
InChIKeyKXMABKWNGUPFMU-IMJJTQAJSA-N
MW338.40 g/mol
LogP3.28
Rot. Bonds5

About 1-benzyl-1-(2,2-difluoroethyl)-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea

1-benzyl-1-(2,2-difluoroethyl)-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea (PubChem CID 97225282) has the molecular formula C18H24F2N2O2 and a molecular weight of 338.40 g/mol. Its IUPAC name is 1-benzyl-1-(2,2-difluoroethyl)-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea.

Molecular Properties

Compound Name1-benzyl-1-(2,2-difluoroethyl)-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
PubChem CID97225282
Molecular FormulaC18H24F2N2O2
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name1-benzyl-1-(2,2-difluoroethyl)-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
SMILESCC1(C)[C@H](NC(=O)N(Cc2ccccc2)CC(F)F)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C18H24F2N2O2/c1-18(2)15(13-8-9-24-16(13)18)21-17(23)22(11-14(19)20)10-12-6-4-3-5-7-12/h3-7,13-16H,8-11H2,1-2H3,(H,21,23)/t13-,15+,16-/m0/s1
InChIKeyKXMABKWNGUPFMU-IMJJTQAJSA-N
XLogP3.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-benzyl-1-(2,2-difluoroethyl)-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(2,2-difluoroethyl)-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
The IUPAC name of 1-benzyl-1-(2,2-difluoroethyl)-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea (CID 97225282) is 1-benzyl-1-(2,2-difluoroethyl)-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea.
What is the SMILES notation for 1-benzyl-1-(2,2-difluoroethyl)-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
The canonical SMILES for 1-benzyl-1-(2,2-difluoroethyl)-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea is CC1(C)[C@H](NC(=O)N(Cc2ccccc2)CC(F)F)[C@@H]2CCO[C@@H]21.
What is the InChIKey of 1-benzyl-1-(2,2-difluoroethyl)-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
The InChIKey is KXMABKWNGUPFMU-IMJJTQAJSA-N. The full InChI is InChI=1S/C18H24F2N2O2/c1-18(2)15(13-8-9-24-16(13)18)21-17(23)22(11-14(19)20)10-12-6-4-3-5-7-12/h3-7,13-16H,8-11H2,1-2H3,(H,21,23)/t13-,15+,16-/m0/s1.
What are the key properties of 1-benzyl-1-(2,2-difluoroethyl)-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
1-benzyl-1-(2,2-difluoroethyl)-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea has a molecular weight of 338.40 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(2,2-difluoroethyl)-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea is sourced from PubChem (CID 97225282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).