1-[6-(4-fluorophenoxy)-3-pyridinyl]-4-methyl-1,4-diazepane

C17H20FN3O — CID 91526375

IUPAC1-[6-(4-fluorophenoxy)-3-pyridinyl]-4-methyl-1,4-diazepane
SMILESCN1CCCN(c2ccc(Oc3ccc(F)cc3)nc2)CC1
InChIInChI=1S/C17H20FN3O/c1-20-9-2-10-21(12-11-20)15-5-8-17(19-13-15)22-16-6-3-14(18)4-7-16/h3-8,13H,2,9-12H2,1H3
InChIKeyJKPTXTZAXVLSJZ-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.15
Rot. Bonds3

About 1-[6-(4-fluorophenoxy)-3-pyridinyl]-4-methyl-1,4-diazepane

1-[6-(4-fluorophenoxy)-3-pyridinyl]-4-methyl-1,4-diazepane (PubChem CID 91526375) has the molecular formula C17H20FN3O and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-[6-(4-fluorophenoxy)-3-pyridinyl]-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[6-(4-fluorophenoxy)-3-pyridinyl]-4-methyl-1,4-diazepane
PubChem CID91526375
Molecular FormulaC17H20FN3O
Molecular Weight301.37 g/mol
Exact Mass301.16
IUPAC Name1-[6-(4-fluorophenoxy)-3-pyridinyl]-4-methyl-1,4-diazepane
SMILESCN1CCCN(c2ccc(Oc3ccc(F)cc3)nc2)CC1
InChIInChI=1S/C17H20FN3O/c1-20-9-2-10-21(12-11-20)15-5-8-17(19-13-15)22-16-6-3-14(18)4-7-16/h3-8,13H,2,9-12H2,1H3
InChIKeyJKPTXTZAXVLSJZ-UHFFFAOYSA-N
XLogP3.15
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carbothioamide
CID 113320771
5-tert-butyl-2-(4-fluorophenoxy)pyridine
CID 69192638
1-[(6-ethoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)-1,4-diazepane
CID 77092564
1-(6-chloro-3-pyridinyl)-4-methylpiperazine
CID 75355748
3-[6-(4-fluorophenoxy)-3-pyridinyl]-5-[(4-methylpiperazin-1-yl)-phenylmethyl]-1,2,4-oxadiazole
CID 102563402
4-(4-fluorophenoxy)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine
CID 56575580
9-methyl-3-(6-phenoxy-3-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
CID 22057904
5-(4-methylpiperazin-1-yl)-N-propan-2-ylpyridin-2-amine
CID 90810476
(4-fluorophenyl)-[4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)oxy]phenyl]methanone
CID 2539896
4-(4-fluorophenoxy)-2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]pyrimidine
CID 133315639
5-[4-(4-fluorophenyl)piperazin-1-yl]-N-propan-2-ylpyridine-2-carboxamide
CID 109179488
N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]hydroxylamine
CID 142567302

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-fluorophenoxy)-3-pyridinyl]-4-methyl-1,4-diazepane?
The IUPAC name of 1-[6-(4-fluorophenoxy)-3-pyridinyl]-4-methyl-1,4-diazepane (CID 91526375) is 1-[6-(4-fluorophenoxy)-3-pyridinyl]-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-[6-(4-fluorophenoxy)-3-pyridinyl]-4-methyl-1,4-diazepane?
The canonical SMILES for 1-[6-(4-fluorophenoxy)-3-pyridinyl]-4-methyl-1,4-diazepane is CN1CCCN(c2ccc(Oc3ccc(F)cc3)nc2)CC1.
What is the InChIKey of 1-[6-(4-fluorophenoxy)-3-pyridinyl]-4-methyl-1,4-diazepane?
The InChIKey is JKPTXTZAXVLSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O/c1-20-9-2-10-21(12-11-20)15-5-8-17(19-13-15)22-16-6-3-14(18)4-7-16/h3-8,13H,2,9-12H2,1H3.
What are the key properties of 1-[6-(4-fluorophenoxy)-3-pyridinyl]-4-methyl-1,4-diazepane?
1-[6-(4-fluorophenoxy)-3-pyridinyl]-4-methyl-1,4-diazepane has a molecular weight of 301.37 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-fluorophenoxy)-3-pyridinyl]-4-methyl-1,4-diazepane is sourced from PubChem (CID 91526375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).