1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-spiro[3.3]heptan-2-ylurea

C16H18F2N2O3 — CID 166520386

IUPAC1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-spiro[3.3]heptan-2-ylurea
SMILESO=C(NCc1cccc2c1OC(F)(F)O2)NC1CC2(CCC2)C1
InChIInChI=1S/C16H18F2N2O3/c17-16(18)22-12-4-1-3-10(13(12)23-16)9-19-14(21)20-11-7-15(8-11)5-2-6-15/h1,3-4,11H,2,5-9H2,(H2,19,20,21)
InChIKeyVUKOXBYAQBGDJJ-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.14
Rot. Bonds3

About 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-spiro[3.3]heptan-2-ylurea

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-spiro[3.3]heptan-2-ylurea (PubChem CID 166520386) has the molecular formula C16H18F2N2O3 and a molecular weight of 324.33 g/mol. Its IUPAC name is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-spiro[3.3]heptan-2-ylurea.

Molecular Properties

Compound Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-spiro[3.3]heptan-2-ylurea
PubChem CID166520386
Molecular FormulaC16H18F2N2O3
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-spiro[3.3]heptan-2-ylurea
SMILESO=C(NCc1cccc2c1OC(F)(F)O2)NC1CC2(CCC2)C1
InChIInChI=1S/C16H18F2N2O3/c17-16(18)22-12-4-1-3-10(13(12)23-16)9-19-14(21)20-11-7-15(8-11)5-2-6-15/h1,3-4,11H,2,5-9H2,(H2,19,20,21)
InChIKeyVUKOXBYAQBGDJJ-UHFFFAOYSA-N
XLogP3.14
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-spiro[3.3]heptan-2-ylurea 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

(2,2-difluoro-1,3-benzodioxol-4-yl)methylcarbamic acid
CID 174208615
N'-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-methylacetohydrazide
CID 171823645
1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-3-spiro[2.3]hexan-5-ylurea
CID 166520253
2-chloro-3-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]methyl]phenol
CID 167991337
(2,2-difluoro-1,3-benzodioxol-4-yl)methanol
CID 11074155
1-[(2-bromophenyl)methyl]-3-cyclobutylurea
CID 115618018
methyl 3-(cyclobutanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate
CID 130293602
2,2-difluoro-4-(isocyanatomethyl)-1,3-benzodioxole
CID 117303476
3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoic acid
CID 130277859
N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-hydroxy-2-(1H-pyrrolo[3,2-c]pyridin-3-ylamino)acetamide
CID 167293121
3-(2,2-difluoro-1,3-benzodioxol-4-yl)propan-1-ol
CID 10867678
2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanethioamide
CID 147511948

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-spiro[3.3]heptan-2-ylurea?
The IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-spiro[3.3]heptan-2-ylurea (CID 166520386) is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-spiro[3.3]heptan-2-ylurea.
What is the SMILES notation for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-spiro[3.3]heptan-2-ylurea?
The canonical SMILES for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-spiro[3.3]heptan-2-ylurea is O=C(NCc1cccc2c1OC(F)(F)O2)NC1CC2(CCC2)C1.
What is the InChIKey of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-spiro[3.3]heptan-2-ylurea?
The InChIKey is VUKOXBYAQBGDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O3/c17-16(18)22-12-4-1-3-10(13(12)23-16)9-19-14(21)20-11-7-15(8-11)5-2-6-15/h1,3-4,11H,2,5-9H2,(H2,19,20,21).
What are the key properties of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-spiro[3.3]heptan-2-ylurea?
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-spiro[3.3]heptan-2-ylurea has a molecular weight of 324.33 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-spiro[3.3]heptan-2-ylurea is sourced from PubChem (CID 166520386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).