(1S,3R,4R)-2-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methyl-2-azabicyclo[2.2.2]octan-6-one

C19H18FN3O2 — CID 118939562

IUPAC(1S,3R,4R)-2-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methyl-2-azabicyclo[2.2.2]octan-6-one
SMILESC[C@@H]1[C@@H]2CC[C@@H](C(=O)C2)N1C(=O)c1cccc(F)c1-c1ncccn1
InChIInChI=1S/C19H18FN3O2/c1-11-12-6-7-15(16(24)10-12)23(11)19(25)13-4-2-5-14(20)17(13)18-21-8-3-9-22-18/h2-5,8-9,11-12,15H,6-7,10H2,1H3/t11-,12-,15+/m1/s1
InChIKeyIRRWUZNQQTYVLY-JMSVASOKSA-N
MW339.37 g/mol
LogP2.86
Rot. Bonds2

About (1S,3R,4R)-2-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methyl-2-azabicyclo[2.2.2]octan-6-one

(1S,3R,4R)-2-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methyl-2-azabicyclo[2.2.2]octan-6-one (PubChem CID 118939562) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is (1S,3R,4R)-2-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methyl-2-azabicyclo[2.2.2]octan-6-one.

Molecular Properties

Compound Name(1S,3R,4R)-2-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methyl-2-azabicyclo[2.2.2]octan-6-one
PubChem CID118939562
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Name(1S,3R,4R)-2-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methyl-2-azabicyclo[2.2.2]octan-6-one
SMILESC[C@@H]1[C@@H]2CC[C@@H](C(=O)C2)N1C(=O)c1cccc(F)c1-c1ncccn1
InChIInChI=1S/C19H18FN3O2/c1-11-12-6-7-15(16(24)10-12)23(11)19(25)13-4-2-5-14(20)17(13)18-21-8-3-9-22-18/h2-5,8-9,11-12,15H,6-7,10H2,1H3/t11-,12-,15+/m1/s1
InChIKeyIRRWUZNQQTYVLY-JMSVASOKSA-N
XLogP2.86
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,3R,4R)-2-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methyl-2-azabicyclo[2.2.2]octan-6-one with MolForge

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Related Compounds

(3-fluoro-2-pyrimidin-2-ylphenyl)-[(1R,3S)-3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 118939763
[3-(fluoromethyl)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 118940632
[2-[4,6-bis(trideuteriomethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 71470714
(3-fluoro-2-pyrimidin-2-ylphenyl)-[5-(pyridin-2-yloxymethyl)-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 86305852
[2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 90445459
(3-fluoro-2-pyrimidin-2-ylphenyl)-[3-(methoxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 126762714
[(2S,3R)-3-(1,3-benzoxazol-2-yloxy)-2-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 90404688
6-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile
CID 118882342
[(2R,3R)-2-[2-(5-chloropyrimidin-2-yl)ethyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 146891084
(3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90411615
[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 123378724
[(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 118939828

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-2-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methyl-2-azabicyclo[2.2.2]octan-6-one?
The IUPAC name of (1S,3R,4R)-2-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methyl-2-azabicyclo[2.2.2]octan-6-one (CID 118939562) is (1S,3R,4R)-2-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methyl-2-azabicyclo[2.2.2]octan-6-one.
What is the SMILES notation for (1S,3R,4R)-2-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methyl-2-azabicyclo[2.2.2]octan-6-one?
The canonical SMILES for (1S,3R,4R)-2-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methyl-2-azabicyclo[2.2.2]octan-6-one is C[C@@H]1[C@@H]2CC[C@@H](C(=O)C2)N1C(=O)c1cccc(F)c1-c1ncccn1.
What is the InChIKey of (1S,3R,4R)-2-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methyl-2-azabicyclo[2.2.2]octan-6-one?
The InChIKey is IRRWUZNQQTYVLY-JMSVASOKSA-N. The full InChI is InChI=1S/C19H18FN3O2/c1-11-12-6-7-15(16(24)10-12)23(11)19(25)13-4-2-5-14(20)17(13)18-21-8-3-9-22-18/h2-5,8-9,11-12,15H,6-7,10H2,1H3/t11-,12-,15+/m1/s1.
What are the key properties of (1S,3R,4R)-2-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methyl-2-azabicyclo[2.2.2]octan-6-one?
(1S,3R,4R)-2-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methyl-2-azabicyclo[2.2.2]octan-6-one has a molecular weight of 339.37 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-2-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-3-methyl-2-azabicyclo[2.2.2]octan-6-one is sourced from PubChem (CID 118939562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).