[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-(5-fluoro-3-pyridinyl)methanone

C16H22FN3O3 — CID 134706882

IUPAC[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-(5-fluoro-3-pyridinyl)methanone
SMILESO=C(c1cncc(F)c1)N1CCCN(CC2COCCO2)CC1
InChIInChI=1S/C16H22FN3O3/c17-14-8-13(9-18-10-14)16(21)20-3-1-2-19(4-5-20)11-15-12-22-6-7-23-15/h8-10,15H,1-7,11-12H2
InChIKeyHWEGFXXVIFVXNF-UHFFFAOYSA-N
MW323.37 g/mol
LogP0.78
Rot. Bonds3

About [4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-(5-fluoro-3-pyridinyl)methanone

[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-(5-fluoro-3-pyridinyl)methanone (PubChem CID 134706882) has the molecular formula C16H22FN3O3 and a molecular weight of 323.37 g/mol. Its IUPAC name is [4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-(5-fluoro-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-(5-fluoro-3-pyridinyl)methanone
PubChem CID134706882
Molecular FormulaC16H22FN3O3
Molecular Weight323.37 g/mol
Exact Mass323.16
IUPAC Name[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-(5-fluoro-3-pyridinyl)methanone
SMILESO=C(c1cncc(F)c1)N1CCCN(CC2COCCO2)CC1
InChIInChI=1S/C16H22FN3O3/c17-14-8-13(9-18-10-14)16(21)20-3-1-2-19(4-5-20)11-15-12-22-6-7-23-15/h8-10,15H,1-7,11-12H2
InChIKeyHWEGFXXVIFVXNF-UHFFFAOYSA-N
XLogP0.78
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-(5-fluoro-3-pyridinyl)methanone with MolForge

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Related Compounds

(5-hydroxy-3-pyridinyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 63858865
2-(azepan-1-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 134708886
[4-(4-aminobutyl)piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 104785306
(4-cyclopentylpiperazin-1-yl)-(5-fluoro-3-pyridinyl)methanone
CID 121184691
[4-[[(2R)-1,4-dioxan-2-yl]methyl]piperazin-1-yl]-[1-(4-fluorophenyl)cyclopropyl]methanone
CID 95321275
1,4-dioxa-9-azaspiro[4.5]decan-9-yl-(5-fluoro-3-pyridinyl)methanone
CID 113340544
(5-bromo-3-pyridinyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone
CID 55956730
1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
CID 138380623
(4-fluorophenyl)-[4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 126774093
[4-(1,4-dioxan-2-ylmethyl)piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 167764808
[4-(aminomethyl)piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 115736655
(3-methyl-1,2-oxazol-5-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 94021683

Frequently Asked Questions

What is the IUPAC name of [4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-(5-fluoro-3-pyridinyl)methanone?
The IUPAC name of [4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-(5-fluoro-3-pyridinyl)methanone (CID 134706882) is [4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-(5-fluoro-3-pyridinyl)methanone.
What is the SMILES notation for [4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-(5-fluoro-3-pyridinyl)methanone?
The canonical SMILES for [4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-(5-fluoro-3-pyridinyl)methanone is O=C(c1cncc(F)c1)N1CCCN(CC2COCCO2)CC1.
What is the InChIKey of [4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-(5-fluoro-3-pyridinyl)methanone?
The InChIKey is HWEGFXXVIFVXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O3/c17-14-8-13(9-18-10-14)16(21)20-3-1-2-19(4-5-20)11-15-12-22-6-7-23-15/h8-10,15H,1-7,11-12H2.
What are the key properties of [4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-(5-fluoro-3-pyridinyl)methanone?
[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-(5-fluoro-3-pyridinyl)methanone has a molecular weight of 323.37 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-(5-fluoro-3-pyridinyl)methanone is sourced from PubChem (CID 134706882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).