[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-(2,3-difluoro-6-methoxyphenyl)methanone

C17H19F2NO2 — CID 56865227

IUPAC[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
SMILESCOc1ccc(F)c(F)c1C(=O)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1
InChIInChI=1S/C17H19F2NO2/c1-22-14-5-4-13(18)16(19)15(14)17(21)20-7-11-9-2-3-10(6-9)12(11)8-20/h4-5,9-12H,2-3,6-8H2,1H3/t9-,10+,11-,12+
InChIKeyKDKPQOYMLGGLGK-BKUVIOGVSA-N
MW307.34 g/mol
LogP3.09
Rot. Bonds2

About [(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-(2,3-difluoro-6-methoxyphenyl)methanone

[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-(2,3-difluoro-6-methoxyphenyl)methanone (PubChem CID 56865227) has the molecular formula C17H19F2NO2 and a molecular weight of 307.34 g/mol. Its IUPAC name is [(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-(2,3-difluoro-6-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
PubChem CID56865227
Molecular FormulaC17H19F2NO2
Molecular Weight307.34 g/mol
Exact Mass307.14
IUPAC Name[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
SMILESCOc1ccc(F)c(F)c1C(=O)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1
InChIInChI=1S/C17H19F2NO2/c1-22-14-5-4-13(18)16(19)15(14)17(21)20-7-11-9-2-3-10(6-9)12(11)8-20/h4-5,9-12H,2-3,6-8H2,1H3/t9-,10+,11-,12+
InChIKeyKDKPQOYMLGGLGK-BKUVIOGVSA-N
XLogP3.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-(2,3-difluoro-6-methoxyphenyl)methanone with MolForge

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Related Compounds

(2,3-difluoro-6-methoxyphenyl)-[3-(2,6-dimethylphenoxy)azetidin-1-yl]methanone
CID 70768902
[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
CID 72877710
(3S,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 70762104
[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2,6-difluoro-3-methoxyphenyl)methanone
CID 72937120
(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-(2,6-dimethoxyphenyl)methanone
CID 69121998
(2,3-difluoro-6-methoxyphenyl)-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 70748748
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 66212567
(3R,4S)-1-(2,6-difluoro-3-methoxybenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 133116982
[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-(2-fluoro-6-methoxyphenyl)methanone
CID 131889781
[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 56869344
[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 56875020
(2,3-difluoro-6-methoxyphenyl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 70705968

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-(2,3-difluoro-6-methoxyphenyl)methanone?
The IUPAC name of [(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-(2,3-difluoro-6-methoxyphenyl)methanone (CID 56865227) is [(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-(2,3-difluoro-6-methoxyphenyl)methanone.
What is the SMILES notation for [(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-(2,3-difluoro-6-methoxyphenyl)methanone?
The canonical SMILES for [(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-(2,3-difluoro-6-methoxyphenyl)methanone is COc1ccc(F)c(F)c1C(=O)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1.
What is the InChIKey of [(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-(2,3-difluoro-6-methoxyphenyl)methanone?
The InChIKey is KDKPQOYMLGGLGK-BKUVIOGVSA-N. The full InChI is InChI=1S/C17H19F2NO2/c1-22-14-5-4-13(18)16(19)15(14)17(21)20-7-11-9-2-3-10(6-9)12(11)8-20/h4-5,9-12H,2-3,6-8H2,1H3/t9-,10+,11-,12+.
What are the key properties of [(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-(2,3-difluoro-6-methoxyphenyl)methanone?
[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-(2,3-difluoro-6-methoxyphenyl)methanone has a molecular weight of 307.34 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-(2,3-difluoro-6-methoxyphenyl)methanone is sourced from PubChem (CID 56865227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).