(3-fluoro-4-pyridinyl)-[(1S,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone

C11H11FN2O2 — CID 124854532

IUPAC(3-fluoro-4-pyridinyl)-[(1S,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESO=C(c1ccncc1F)N1CC[C@@H]2O[C@H]2C1
InChIInChI=1S/C11H11FN2O2/c12-8-5-13-3-1-7(8)11(15)14-4-2-9-10(6-14)16-9/h1,3,5,9-10H,2,4,6H2/t9-,10-/m0/s1
InChIKeyXNIGLSOTMWWXCK-UWVGGRQHSA-N
MW222.22 g/mol
LogP0.83
Rot. Bonds1

About (3-fluoro-4-pyridinyl)-[(1S,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone

(3-fluoro-4-pyridinyl)-[(1S,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone (PubChem CID 124854532) has the molecular formula C11H11FN2O2 and a molecular weight of 222.22 g/mol. Its IUPAC name is (3-fluoro-4-pyridinyl)-[(1S,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-pyridinyl)-[(1S,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone
PubChem CID124854532
Molecular FormulaC11H11FN2O2
Molecular Weight222.22 g/mol
Exact Mass222.08
IUPAC Name(3-fluoro-4-pyridinyl)-[(1S,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESO=C(c1ccncc1F)N1CC[C@@H]2O[C@H]2C1
InChIInChI=1S/C11H11FN2O2/c12-8-5-13-3-1-7(8)11(15)14-4-2-9-10(6-14)16-9/h1,3,5,9-10H,2,4,6H2/t9-,10-/m0/s1
InChIKeyXNIGLSOTMWWXCK-UWVGGRQHSA-N
XLogP0.83
TPSA45.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3-fluoro-4-pyridinyl)-[(1S,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone with MolForge

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Related Compounds

(3-fluoro-4-pyridinyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66291522
(3S)-1-(3-fluoropyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 124511893
(3-fluoro-4-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 64950699
[3-(chloromethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 64956102
1-[(4aR,8aR)-6-(3-fluoropyridine-4-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
CID 124799959
(3-fluoro-4-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 115646202
(2,6-dimethylmorpholin-4-yl)-(3-fluoro-4-pyridinyl)methanone
CID 115646200
[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluoro-4-pyridinyl)methanone
CID 98896074
[3-(diethylamino)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 115661606
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 114801323
[(1R,6R)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]-pyridin-3-ylmethanone
CID 98470590
1-(3-fluoropyridine-4-carbonyl)-N,N-dimethylpiperidine-4-carboxamide
CID 115646226

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-pyridinyl)-[(1S,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The IUPAC name of (3-fluoro-4-pyridinyl)-[(1S,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone (CID 124854532) is (3-fluoro-4-pyridinyl)-[(1S,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone.
What is the SMILES notation for (3-fluoro-4-pyridinyl)-[(1S,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The canonical SMILES for (3-fluoro-4-pyridinyl)-[(1S,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone is O=C(c1ccncc1F)N1CC[C@@H]2O[C@H]2C1.
What is the InChIKey of (3-fluoro-4-pyridinyl)-[(1S,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The InChIKey is XNIGLSOTMWWXCK-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H11FN2O2/c12-8-5-13-3-1-7(8)11(15)14-4-2-9-10(6-14)16-9/h1,3,5,9-10H,2,4,6H2/t9-,10-/m0/s1.
What are the key properties of (3-fluoro-4-pyridinyl)-[(1S,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
(3-fluoro-4-pyridinyl)-[(1S,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone has a molecular weight of 222.22 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-pyridinyl)-[(1S,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone is sourced from PubChem (CID 124854532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).