4-[[6-(1,4-diazepan-1-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile

C18H19FN4O — CID 164544839

IUPAC4-[[6-(1,4-diazepan-1-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(COc2cccc(N3CCCNCC3)n2)c(F)c1
InChIInChI=1S/C18H19FN4O/c19-16-11-14(12-20)5-6-15(16)13-24-18-4-1-3-17(22-18)23-9-2-7-21-8-10-23/h1,3-6,11,21H,2,7-10,13H2
InChIKeyJZOSFXOWZJFMHS-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.47
Rot. Bonds4

About 4-[[6-(1,4-diazepan-1-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile

4-[[6-(1,4-diazepan-1-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile (PubChem CID 164544839) has the molecular formula C18H19FN4O and a molecular weight of 326.38 g/mol. Its IUPAC name is 4-[[6-(1,4-diazepan-1-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[6-(1,4-diazepan-1-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
PubChem CID164544839
Molecular FormulaC18H19FN4O
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC Name4-[[6-(1,4-diazepan-1-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(COc2cccc(N3CCCNCC3)n2)c(F)c1
InChIInChI=1S/C18H19FN4O/c19-16-11-14(12-20)5-6-15(16)13-24-18-4-1-3-17(22-18)23-9-2-7-21-8-10-23/h1,3-6,11,21H,2,7-10,13H2
InChIKeyJZOSFXOWZJFMHS-UHFFFAOYSA-N
XLogP2.47
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-4-[[6-(2-oxopiperazin-1-yl)-2-pyridinyl]oxymethyl]benzonitrile
CID 150388776
3-fluoro-4-[[4-(methoxymethyl)-6-piperazin-1-yl-2-pyridinyl]oxymethyl]benzonitrile
CID 167093673
4-[[6-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;trihydrobromide
CID 170764769
4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid
CID 175368029
4-[[6-(azetidin-3-ylamino)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 165174651
4-[(6-chloro-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile
CID 134611185
3-fluoro-4-[(6-methyl-2-pyridinyl)oxymethyl]benzonitrile
CID 156731509
tert-butyl (3S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 167093684
3-fluoro-4-[(6-piperidin-1-id-4-yl-2-pyridinyl)oxymethyl]benzonitrile
CID 178135367
3-fluoro-4-[[6-[4-[[1-[(3-methylimidazol-4-yl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]benzonitrile
CID 175799581
3-fluoro-4-[(6-piperazin-1-ylpyrazolo[5,4-b]pyridin-1-yl)methyl]benzonitrile
CID 162737679
4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-hydroxypiperidine-1-carboxylic acid
CID 175742572

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(1,4-diazepan-1-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[6-(1,4-diazepan-1-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile (CID 164544839) is 4-[[6-(1,4-diazepan-1-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[6-(1,4-diazepan-1-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[6-(1,4-diazepan-1-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile is N#Cc1ccc(COc2cccc(N3CCCNCC3)n2)c(F)c1.
What is the InChIKey of 4-[[6-(1,4-diazepan-1-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The InChIKey is JZOSFXOWZJFMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O/c19-16-11-14(12-20)5-6-15(16)13-24-18-4-1-3-17(22-18)23-9-2-7-21-8-10-23/h1,3-6,11,21H,2,7-10,13H2.
What are the key properties of 4-[[6-(1,4-diazepan-1-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
4-[[6-(1,4-diazepan-1-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile has a molecular weight of 326.38 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(1,4-diazepan-1-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 164544839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).