[6-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone

C17H20FN3O2 — CID 102604337

IUPAC[6-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCOCC(Cc3ccc(F)cc3)C2)cn1
InChIInChI=1S/C17H20FN3O2/c1-20-11-15(9-19-20)17(22)21-6-7-23-12-14(10-21)8-13-2-4-16(18)5-3-13/h2-5,9,11,14H,6-8,10,12H2,1H3
InChIKeyLBLYAWMCJOSTDY-UHFFFAOYSA-N
MW317.36 g/mol
LogP1.89
Rot. Bonds3

About [6-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone

[6-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 102604337) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is [6-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[6-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID102604337
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name[6-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCOCC(Cc3ccc(F)cc3)C2)cn1
InChIInChI=1S/C17H20FN3O2/c1-20-11-15(9-19-20)17(22)21-6-7-23-12-14(10-21)8-13-2-4-16(18)5-3-13/h2-5,9,11,14H,6-8,10,12H2,1H3
InChIKeyLBLYAWMCJOSTDY-UHFFFAOYSA-N
XLogP1.89
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluorophenyl)-[6-(pyrimidin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 102604193
[(2S)-2-[(4-methoxyphenyl)methyl]morpholin-4-yl]-(1-methylpyrazol-4-yl)methanone
CID 124994504
2-(4-fluorophenyl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone
CID 124947573
[3-[(4-fluorophenyl)methoxy]phenyl]-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129454262
(1-methylpyrazol-4-yl)-[(3R)-3-(quinolin-6-ylmethyl)pyrrolidin-1-yl]methanone
CID 95828739
[(6R)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]-(1-methylimidazol-4-yl)methanone
CID 124984174
2-(4-fluorophenyl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 124973481
(3-aminoazetidin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 63755993
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-pyridazin-4-ylmethanone
CID 110132059
(1-methylpyrazol-4-yl)-[3-(morpholin-4-ylsulfonylmethyl)piperidin-1-yl]methanone
CID 129009244
[3-[(3-fluorophenyl)methoxy]phenyl]-[(6R)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129457418
4-(1-methylpyrazole-4-carbonyl)morpholine-2-carbothioamide
CID 79674149

Frequently Asked Questions

What is the IUPAC name of [6-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [6-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone (CID 102604337) is [6-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [6-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [6-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2CCOCC(Cc3ccc(F)cc3)C2)cn1.
What is the InChIKey of [6-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is LBLYAWMCJOSTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-20-11-15(9-19-20)17(22)21-6-7-23-12-14(10-21)8-13-2-4-16(18)5-3-13/h2-5,9,11,14H,6-8,10,12H2,1H3.
What are the key properties of [6-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone?
[6-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 317.36 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 102604337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).