N-(8-azabicyclo[3.2.1]octan-3-yl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide

C15H16F2N2O3 — CID 140823182

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC1CC2CCC(C1)N2)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C15H16F2N2O3/c16-15(17)21-12-4-1-8(5-13(12)22-15)14(20)19-11-6-9-2-3-10(7-11)18-9/h1,4-5,9-11,18H,2-3,6-7H2,(H,19,20)
InChIKeyCTHXIKBFZKJQAX-UHFFFAOYSA-N
MW310.30 g/mol
LogP2.02
Rot. Bonds2

About N-(8-azabicyclo[3.2.1]octan-3-yl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide

N-(8-azabicyclo[3.2.1]octan-3-yl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide (PubChem CID 140823182) has the molecular formula C15H16F2N2O3 and a molecular weight of 310.30 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide
PubChem CID140823182
Molecular FormulaC15H16F2N2O3
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC1CC2CCC(C1)N2)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C15H16F2N2O3/c16-15(17)21-12-4-1-8(5-13(12)22-15)14(20)19-11-6-9-2-3-10(7-11)18-9/h1,4-5,9-11,18H,2-3,6-7H2,(H,19,20)
InChIKeyCTHXIKBFZKJQAX-UHFFFAOYSA-N
XLogP2.02
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(8-azabicyclo[3.2.1]octan-3-yl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-benzodioxole-5-carboxamide
CID 61238980
3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 118946461
2,2-difluoro-N-(2-oxothiolan-3-yl)-1,3-benzodioxole-5-carboxamide
CID 74226075
N-(8-azabicyclo[3.2.1]octan-3-yl)-3,4-dichlorobenzamide
CID 61238974
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-fluorobenzamide
CID 61238981
N-[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 153449121
N-(8-azabicyclo[3.2.1]octan-3-yl)quinoxaline-6-carboxamide
CID 62876064
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-fluoro-3-methoxybenzamide
CID 81285092
N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 121413631
N-[8-[4-(benzylamino)cyclohexyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 153443775
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methoxybenzamide;hydrochloride
CID 119456903
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-fluoro-4-(4-fluoro-2-methylphenyl)benzamide
CID 119457311

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide (CID 140823182) is N-(8-azabicyclo[3.2.1]octan-3-yl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide is O=C(NC1CC2CCC(C1)N2)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
The InChIKey is CTHXIKBFZKJQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O3/c16-15(17)21-12-4-1-8(5-13(12)22-15)14(20)19-11-6-9-2-3-10(7-11)18-9/h1,4-5,9-11,18H,2-3,6-7H2,(H,19,20).
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
N-(8-azabicyclo[3.2.1]octan-3-yl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide has a molecular weight of 310.30 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 140823182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).