1'-cyclobutyl-6-(4,4-difluoro-1-methoxycyclohexyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]

C23H31F2NO3 — CID 58199250

IUPAC1'-cyclobutyl-6-(4,4-difluoro-1-methoxycyclohexyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]
SMILESCOC1(c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)CCC(F)(F)CC1
InChIInChI=1S/C23H31F2NO3/c1-27-21(7-9-22(24,25)10-8-21)18-5-6-20-17(15-18)16-28-23(29-20)11-13-26(14-12-23)19-3-2-4-19/h5-6,15,19H,2-4,7-14,16H2,1H3
InChIKeyDJBYVIXULQUOHX-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.99
Rot. Bonds3

About 1'-cyclobutyl-6-(4,4-difluoro-1-methoxycyclohexyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]

1'-cyclobutyl-6-(4,4-difluoro-1-methoxycyclohexyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine] (PubChem CID 58199250) has the molecular formula C23H31F2NO3 and a molecular weight of 407.50 g/mol. Its IUPAC name is 1'-cyclobutyl-6-(4,4-difluoro-1-methoxycyclohexyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine].

Molecular Properties

Compound Name1'-cyclobutyl-6-(4,4-difluoro-1-methoxycyclohexyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]
PubChem CID58199250
Molecular FormulaC23H31F2NO3
Molecular Weight407.50 g/mol
Exact Mass407.23
IUPAC Name1'-cyclobutyl-6-(4,4-difluoro-1-methoxycyclohexyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]
SMILESCOC1(c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)CCC(F)(F)CC1
InChIInChI=1S/C23H31F2NO3/c1-27-21(7-9-22(24,25)10-8-21)18-5-6-20-17(15-18)16-28-23(29-20)11-13-26(14-12-23)19-3-2-4-19/h5-6,15,19H,2-4,7-14,16H2,1H3
InChIKeyDJBYVIXULQUOHX-UHFFFAOYSA-N
XLogP4.99
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1'-cyclobutyl-6-(4,4-difluoro-1-methoxycyclohexyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine] 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'-cyclobutyl-6-(4,4-difluoro-1-methoxycyclohexyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]?
The IUPAC name of 1'-cyclobutyl-6-(4,4-difluoro-1-methoxycyclohexyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine] (CID 58199250) is 1'-cyclobutyl-6-(4,4-difluoro-1-methoxycyclohexyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine].
What is the SMILES notation for 1'-cyclobutyl-6-(4,4-difluoro-1-methoxycyclohexyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]?
The canonical SMILES for 1'-cyclobutyl-6-(4,4-difluoro-1-methoxycyclohexyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine] is COC1(c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)CCC(F)(F)CC1.
What is the InChIKey of 1'-cyclobutyl-6-(4,4-difluoro-1-methoxycyclohexyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]?
The InChIKey is DJBYVIXULQUOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2NO3/c1-27-21(7-9-22(24,25)10-8-21)18-5-6-20-17(15-18)16-28-23(29-20)11-13-26(14-12-23)19-3-2-4-19/h5-6,15,19H,2-4,7-14,16H2,1H3.
What are the key properties of 1'-cyclobutyl-6-(4,4-difluoro-1-methoxycyclohexyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]?
1'-cyclobutyl-6-(4,4-difluoro-1-methoxycyclohexyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine] has a molecular weight of 407.50 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-cyclobutyl-6-(4,4-difluoro-1-methoxycyclohexyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine] is sourced from PubChem (CID 58199250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).