9-(2,2-difluoro-1,3-benzodioxole-4-carbonyl)-4-methoxy-2-methyl-2,9-diazaspiro[5.5]undecan-1-one

C19H22F2N2O5 — CID 171907209

IUPAC9-(2,2-difluoro-1,3-benzodioxole-4-carbonyl)-4-methoxy-2-methyl-2,9-diazaspiro[5.5]undecan-1-one
SMILESCOC1CN(C)C(=O)C2(CCN(C(=O)c3cccc4c3OC(F)(F)O4)CC2)C1
InChIInChI=1S/C19H22F2N2O5/c1-22-11-12(26-2)10-18(17(22)25)6-8-23(9-7-18)16(24)13-4-3-5-14-15(13)28-19(20,21)27-14/h3-5,12H,6-11H2,1-2H3
InChIKeyXGNHTLNCWYDVDE-UHFFFAOYSA-N
MW396.39 g/mol
LogP2.11
Rot. Bonds2

About 9-(2,2-difluoro-1,3-benzodioxole-4-carbonyl)-4-methoxy-2-methyl-2,9-diazaspiro[5.5]undecan-1-one

9-(2,2-difluoro-1,3-benzodioxole-4-carbonyl)-4-methoxy-2-methyl-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 171907209) has the molecular formula C19H22F2N2O5 and a molecular weight of 396.39 g/mol. Its IUPAC name is 9-(2,2-difluoro-1,3-benzodioxole-4-carbonyl)-4-methoxy-2-methyl-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name9-(2,2-difluoro-1,3-benzodioxole-4-carbonyl)-4-methoxy-2-methyl-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID171907209
Molecular FormulaC19H22F2N2O5
Molecular Weight396.39 g/mol
Exact Mass396.15
IUPAC Name9-(2,2-difluoro-1,3-benzodioxole-4-carbonyl)-4-methoxy-2-methyl-2,9-diazaspiro[5.5]undecan-1-one
SMILESCOC1CN(C)C(=O)C2(CCN(C(=O)c3cccc4c3OC(F)(F)O4)CC2)C1
InChIInChI=1S/C19H22F2N2O5/c1-22-11-12(26-2)10-18(17(22)25)6-8-23(9-7-18)16(24)13-4-3-5-14-15(13)28-19(20,21)27-14/h3-5,12H,6-11H2,1-2H3
InChIKeyXGNHTLNCWYDVDE-UHFFFAOYSA-N
XLogP2.11
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-(2,2-difluoro-1,3-benzodioxole-4-carbonyl)-4-methoxy-2-methyl-2,9-diazaspiro[5.5]undecan-1-one 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 9-(2,2-difluoro-1,3-benzodioxole-4-carbonyl)-4-methoxy-2-methyl-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 9-(2,2-difluoro-1,3-benzodioxole-4-carbonyl)-4-methoxy-2-methyl-2,9-diazaspiro[5.5]undecan-1-one (CID 171907209) is 9-(2,2-difluoro-1,3-benzodioxole-4-carbonyl)-4-methoxy-2-methyl-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 9-(2,2-difluoro-1,3-benzodioxole-4-carbonyl)-4-methoxy-2-methyl-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 9-(2,2-difluoro-1,3-benzodioxole-4-carbonyl)-4-methoxy-2-methyl-2,9-diazaspiro[5.5]undecan-1-one is COC1CN(C)C(=O)C2(CCN(C(=O)c3cccc4c3OC(F)(F)O4)CC2)C1.
What is the InChIKey of 9-(2,2-difluoro-1,3-benzodioxole-4-carbonyl)-4-methoxy-2-methyl-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is XGNHTLNCWYDVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O5/c1-22-11-12(26-2)10-18(17(22)25)6-8-23(9-7-18)16(24)13-4-3-5-14-15(13)28-19(20,21)27-14/h3-5,12H,6-11H2,1-2H3.
What are the key properties of 9-(2,2-difluoro-1,3-benzodioxole-4-carbonyl)-4-methoxy-2-methyl-2,9-diazaspiro[5.5]undecan-1-one?
9-(2,2-difluoro-1,3-benzodioxole-4-carbonyl)-4-methoxy-2-methyl-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 396.39 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,2-difluoro-1,3-benzodioxole-4-carbonyl)-4-methoxy-2-methyl-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 171907209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).