1-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]-2-[3-(pyridin-3-ylmethoxy)phenyl]ethanone

C20H22N2O3 — CID 166263380

IUPAC1-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]-2-[3-(pyridin-3-ylmethoxy)phenyl]ethanone
SMILESO=C(Cc1cccc(OCc2cccnc2)c1)N1CC[C@@H]2C[C@]2(O)C1
InChIInChI=1S/C20H22N2O3/c23-19(22-8-6-17-11-20(17,24)14-22)10-15-3-1-5-18(9-15)25-13-16-4-2-7-21-12-16/h1-5,7,9,12,17,24H,6,8,10-11,13-14H2/t17-,20+/m1/s1
InChIKeyUWCBLZOMBBGJTF-XLIONFOSSA-N
MW338.41 g/mol
LogP2.19
Rot. Bonds5

About 1-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]-2-[3-(pyridin-3-ylmethoxy)phenyl]ethanone

1-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]-2-[3-(pyridin-3-ylmethoxy)phenyl]ethanone (PubChem CID 166263380) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]-2-[3-(pyridin-3-ylmethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]-2-[3-(pyridin-3-ylmethoxy)phenyl]ethanone
PubChem CID166263380
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name1-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]-2-[3-(pyridin-3-ylmethoxy)phenyl]ethanone
SMILESO=C(Cc1cccc(OCc2cccnc2)c1)N1CC[C@@H]2C[C@]2(O)C1
InChIInChI=1S/C20H22N2O3/c23-19(22-8-6-17-11-20(17,24)14-22)10-15-3-1-5-18(9-15)25-13-16-4-2-7-21-12-16/h1-5,7,9,12,17,24H,6,8,10-11,13-14H2/t17-,20+/m1/s1
InChIKeyUWCBLZOMBBGJTF-XLIONFOSSA-N
XLogP2.19
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-[3-(pyridin-3-ylmethoxy)phenyl]acetyl]morpholin-2-yl]acetic acid
CID 120527790
1-[3-(pyridin-3-ylmethoxy)benzoyl]piperidine-4-carboxylic acid
CID 119349727
[(3R)-3-aminopyrrolidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 119410482
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[3-[(3-chlorophenyl)methoxy]phenyl]ethanone;hydrochloride
CID 120819154
1-[4-[[3-[(3-fluorophenyl)methoxy]phenyl]methyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58348017
3-[[3-[4-(2-pyridin-3-ylacetyl)piperazine-1-carbonyl]phenoxy]methyl]benzoic acid
CID 58347609
[(3R)-3-aminopyrrolidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119410481
1-[3-(pyridin-3-ylmethoxy)benzoyl]piperidine-2-carboxylic acid
CID 102553843
1-[4-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]piperidin-1-yl]-2-pyridin-3-ylethanone;oxalic acid
CID 123138681
1-[4-[3-[(3-methylphenyl)methoxy]benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58347886
2-(3-fluorophenyl)-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 131648004
[4-(1-aminoethyl)piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119517993

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]-2-[3-(pyridin-3-ylmethoxy)phenyl]ethanone?
The IUPAC name of 1-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]-2-[3-(pyridin-3-ylmethoxy)phenyl]ethanone (CID 166263380) is 1-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]-2-[3-(pyridin-3-ylmethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]-2-[3-(pyridin-3-ylmethoxy)phenyl]ethanone?
The canonical SMILES for 1-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]-2-[3-(pyridin-3-ylmethoxy)phenyl]ethanone is O=C(Cc1cccc(OCc2cccnc2)c1)N1CC[C@@H]2C[C@]2(O)C1.
What is the InChIKey of 1-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]-2-[3-(pyridin-3-ylmethoxy)phenyl]ethanone?
The InChIKey is UWCBLZOMBBGJTF-XLIONFOSSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-19(22-8-6-17-11-20(17,24)14-22)10-15-3-1-5-18(9-15)25-13-16-4-2-7-21-12-16/h1-5,7,9,12,17,24H,6,8,10-11,13-14H2/t17-,20+/m1/s1.
What are the key properties of 1-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]-2-[3-(pyridin-3-ylmethoxy)phenyl]ethanone?
1-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]-2-[3-(pyridin-3-ylmethoxy)phenyl]ethanone has a molecular weight of 338.41 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,6R)-1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl]-2-[3-(pyridin-3-ylmethoxy)phenyl]ethanone is sourced from PubChem (CID 166263380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).