(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone

C23H23F2NO3 — CID 171948821

IUPAC(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone
SMILESO=C(c1ccc2c(c1)OC(F)(F)O2)C1CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C23H23F2NO3/c24-23(25)28-20-10-9-16(13-21(20)29-23)22(27)17-11-18-7-4-8-19(12-17)26(18)14-15-5-2-1-3-6-15/h1-3,5-6,9-10,13,17-19H,4,7-8,11-12,14H2
InChIKeyNBQWHTGGMFLFQU-UHFFFAOYSA-N
MW399.44 g/mol
LogP5.02
Rot. Bonds4

About (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone

(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone (PubChem CID 171948821) has the molecular formula C23H23F2NO3 and a molecular weight of 399.44 g/mol. Its IUPAC name is (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone
PubChem CID171948821
Molecular FormulaC23H23F2NO3
Molecular Weight399.44 g/mol
Exact Mass399.16
IUPAC Name(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone
SMILESO=C(c1ccc2c(c1)OC(F)(F)O2)C1CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C23H23F2NO3/c24-23(25)28-20-10-9-16(13-21(20)29-23)22(27)17-11-18-7-4-8-19(12-17)26(18)14-15-5-2-1-3-6-15/h1-3,5-6,9-10,13,17-19H,4,7-8,11-12,14H2
InChIKeyNBQWHTGGMFLFQU-UHFFFAOYSA-N
XLogP5.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.44
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 171945871
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(9,9-dimethylfluoren-2-yl)methanone
CID 171939536
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1,2-oxazol-4-yl)methanone
CID 171938730
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[4-(1,2-oxazol-5-yl)phenyl]methanone
CID 171948521
(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267
5-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyridine-2-carbonitrile
CID 171944128
(3-aminocyclobutyl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone
CID 116998293
5-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-2-fluorobenzonitrile
CID 171946788
2-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile
CID 171939834
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[6-(dimethylamino)-3-pyridinyl]methanone
CID 171946870
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone
CID 171937587
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethylphenyl)methanone
CID 171944441

Frequently Asked Questions

What is the IUPAC name of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone?
The IUPAC name of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone (CID 171948821) is (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone is O=C(c1ccc2c(c1)OC(F)(F)O2)C1CC2CCCC(C1)N2Cc1ccccc1.
What is the InChIKey of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone?
The InChIKey is NBQWHTGGMFLFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2NO3/c24-23(25)28-20-10-9-16(13-21(20)29-23)22(27)17-11-18-7-4-8-19(12-17)26(18)14-15-5-2-1-3-6-15/h1-3,5-6,9-10,13,17-19H,4,7-8,11-12,14H2.
What are the key properties of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone?
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone has a molecular weight of 399.44 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 171948821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).