(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3-difluoro-4-methoxyphenyl)methanone

C22H23F2NO2 — CID 171940451

IUPAC(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3-difluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2CC3CCC(C2)N3Cc2ccccc2)c(F)c1F
InChIInChI=1S/C22H23F2NO2/c1-27-19-10-9-18(20(23)21(19)24)22(26)15-11-16-7-8-17(12-15)25(16)13-14-5-3-2-4-6-14/h2-6,9-10,15-17H,7-8,11-13H2,1H3
InChIKeyGAKLXNDTHOAALV-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.60
Rot. Bonds5

About (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3-difluoro-4-methoxyphenyl)methanone

(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3-difluoro-4-methoxyphenyl)methanone (PubChem CID 171940451) has the molecular formula C22H23F2NO2 and a molecular weight of 371.43 g/mol. Its IUPAC name is (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3-difluoro-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3-difluoro-4-methoxyphenyl)methanone
PubChem CID171940451
Molecular FormulaC22H23F2NO2
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3-difluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2CC3CCC(C2)N3Cc2ccccc2)c(F)c1F
InChIInChI=1S/C22H23F2NO2/c1-27-19-10-9-18(20(23)21(19)24)22(26)15-11-16-7-8-17(12-15)25(16)13-14-5-3-2-4-6-14/h2-6,9-10,15-17H,7-8,11-13H2,1H3
InChIKeyGAKLXNDTHOAALV-UHFFFAOYSA-N
XLogP4.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-(2,3-difluoro-4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171940450
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2-methoxy-5-methylphenyl)methanone
CID 171947109
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(3,4-difluoro-2-methylphenyl)methanone
CID 171947479
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-fluoro-2-methylphenyl)methanone
CID 171945071
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,6-difluoro-3-pyridinyl)methanone
CID 171943598
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(3-fluoro-5-methoxyphenyl)methanone
CID 171947381
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2-propan-2-ylphenyl)methanone
CID 171947798
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3,5,6-tetrafluorophenyl)methanone
CID 171941142
(1R,5S)-8-benzyl-N-(4,7-dimethoxy-2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxamide
CID 70099398
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(3,4-difluoro-2-methylphenyl)methanone
CID 171947495
2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-6-fluorobenzonitrile
CID 171946638

Frequently Asked Questions

What is the IUPAC name of (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3-difluoro-4-methoxyphenyl)methanone?
The IUPAC name of (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3-difluoro-4-methoxyphenyl)methanone (CID 171940451) is (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3-difluoro-4-methoxyphenyl)methanone.
What is the SMILES notation for (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3-difluoro-4-methoxyphenyl)methanone?
The canonical SMILES for (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3-difluoro-4-methoxyphenyl)methanone is COc1ccc(C(=O)C2CC3CCC(C2)N3Cc2ccccc2)c(F)c1F.
What is the InChIKey of (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3-difluoro-4-methoxyphenyl)methanone?
The InChIKey is GAKLXNDTHOAALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO2/c1-27-19-10-9-18(20(23)21(19)24)22(26)15-11-16-7-8-17(12-15)25(16)13-14-5-3-2-4-6-14/h2-6,9-10,15-17H,7-8,11-13H2,1H3.
What are the key properties of (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3-difluoro-4-methoxyphenyl)methanone?
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3-difluoro-4-methoxyphenyl)methanone has a molecular weight of 371.43 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3-difluoro-4-methoxyphenyl)methanone is sourced from PubChem (CID 171940451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).