1-[4-(5-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one

C14H20FN3O — CID 176935100

IUPAC1-[4-(5-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCN(c2ccc(F)cn2)CC1
InChIInChI=1S/C14H20FN3O/c1-11(2)14(19)18-7-3-6-17(8-9-18)13-5-4-12(15)10-16-13/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyPLRNCZOFMALGIS-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.92
Rot. Bonds2

About 1-[4-(5-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one

1-[4-(5-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one (PubChem CID 176935100) has the molecular formula C14H20FN3O and a molecular weight of 265.33 g/mol. Its IUPAC name is 1-[4-(5-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(5-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
PubChem CID176935100
Molecular FormulaC14H20FN3O
Molecular Weight265.33 g/mol
Exact Mass265.16
IUPAC Name1-[4-(5-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCN(c2ccc(F)cn2)CC1
InChIInChI=1S/C14H20FN3O/c1-11(2)14(19)18-7-3-6-17(8-9-18)13-5-4-12(15)10-16-13/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyPLRNCZOFMALGIS-UHFFFAOYSA-N
XLogP1.92
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[6-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenoxyacetamide
CID 46053392
2-methyl-1-[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-one
CID 133482860
4-(5-fluoro-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 139547744
N-(4-fluorophenyl)-2-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]sulfanylacetamide
CID 55414381
N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]acetamide
CID 46692364
2-methyl-1-(6-pyrrolidin-1-yl-3-pyridinyl)propan-1-one
CID 83888261
1-[4-(5-amino-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 55004594
[1-(4-fluorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 30786485
1-[4-(5-fluoro-6-methoxy-2-pyridinyl)piperazin-1-yl]-2-methylpropan-1-one
CID 176811804
(1R)-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]ethanol
CID 100670630
2,4-difluoro-N-[6-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 46053345
2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 60945383

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(5-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one (CID 176935100) is 1-[4-(5-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(5-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(5-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCCN(c2ccc(F)cn2)CC1.
What is the InChIKey of 1-[4-(5-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The InChIKey is PLRNCZOFMALGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O/c1-11(2)14(19)18-7-3-6-17(8-9-18)13-5-4-12(15)10-16-13/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of 1-[4-(5-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
1-[4-(5-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one has a molecular weight of 265.33 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 176935100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).