(2-fluoro-4-pyridinyl)-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone

C17H21FN4O2 — CID 97345492

IUPAC(2-fluoro-4-pyridinyl)-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
SMILESCC(C)c1nc([C@@H]2CCCCCN2C(=O)c2ccnc(F)c2)no1
InChIInChI=1S/C17H21FN4O2/c1-11(2)16-20-15(21-24-16)13-6-4-3-5-9-22(13)17(23)12-7-8-19-14(18)10-12/h7-8,10-11,13H,3-6,9H2,1-2H3/t13-/m0/s1
InChIKeyIEMMKNTUCYNOMX-ZDUSSCGKSA-N
MW332.38 g/mol
LogP3.48
Rot. Bonds3

About (2-fluoro-4-pyridinyl)-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone

(2-fluoro-4-pyridinyl)-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone (PubChem CID 97345492) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is (2-fluoro-4-pyridinyl)-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-4-pyridinyl)-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
PubChem CID97345492
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name(2-fluoro-4-pyridinyl)-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
SMILESCC(C)c1nc([C@@H]2CCCCCN2C(=O)c2ccnc(F)c2)no1
InChIInChI=1S/C17H21FN4O2/c1-11(2)16-20-15(21-24-16)13-6-4-3-5-9-22(13)17(23)12-7-8-19-14(18)10-12/h7-8,10-11,13H,3-6,9H2,1-2H3/t13-/m0/s1
InChIKeyIEMMKNTUCYNOMX-ZDUSSCGKSA-N
XLogP3.48
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone
CID 75475057
(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 97345489
[(2R)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-pyridin-2-ylmethanone
CID 97345487
(6-chloro-5-methyl-3-pyridinyl)-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
CID 154759964
(5-fluoro-1-benzofuran-7-yl)-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
CID 136564169
[5-(methoxymethyl)furan-2-yl]-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 97345500
[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 138034649
(2-fluoro-4-pyridinyl)-(2-phenylpyrrolidin-1-yl)methanone
CID 61294927
(3-cyclopropylimidazo[1,5-a]pyridin-1-yl)-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 164628420
1-cyclopropyl-5-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]pentane-1,5-dione
CID 166235513
1H-imidazol-5-yl-[(2R)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
CID 95779553
methyl 1-(2-fluoropyridine-4-carbonyl)piperidine-2-carboxylate
CID 61295467

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-pyridinyl)-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone?
The IUPAC name of (2-fluoro-4-pyridinyl)-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone (CID 97345492) is (2-fluoro-4-pyridinyl)-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone.
What is the SMILES notation for (2-fluoro-4-pyridinyl)-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone?
The canonical SMILES for (2-fluoro-4-pyridinyl)-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone is CC(C)c1nc([C@@H]2CCCCCN2C(=O)c2ccnc(F)c2)no1.
What is the InChIKey of (2-fluoro-4-pyridinyl)-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone?
The InChIKey is IEMMKNTUCYNOMX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-11(2)16-20-15(21-24-16)13-6-4-3-5-9-22(13)17(23)12-7-8-19-14(18)10-12/h7-8,10-11,13H,3-6,9H2,1-2H3/t13-/m0/s1.
What are the key properties of (2-fluoro-4-pyridinyl)-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone?
(2-fluoro-4-pyridinyl)-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone has a molecular weight of 332.38 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-pyridinyl)-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone is sourced from PubChem (CID 97345492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).