[5-bromo-2-(propylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone

C14H20BrN3O2 — CID 62967844

IUPAC[5-bromo-2-(propylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone
SMILESCCCNc1ncc(Br)cc1C(=O)N1CCCOCC1
InChIInChI=1S/C14H20BrN3O2/c1-2-4-16-13-12(9-11(15)10-17-13)14(19)18-5-3-7-20-8-6-18/h9-10H,2-8H2,1H3,(H,16,17)
InChIKeyCLKKSFPVNULRRD-UHFFFAOYSA-N
MW342.24 g/mol
LogP2.53
Rot. Bonds4

About [5-bromo-2-(propylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone

[5-bromo-2-(propylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone (PubChem CID 62967844) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is [5-bromo-2-(propylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name[5-bromo-2-(propylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone
PubChem CID62967844
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name[5-bromo-2-(propylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone
SMILESCCCNc1ncc(Br)cc1C(=O)N1CCCOCC1
InChIInChI=1S/C14H20BrN3O2/c1-2-4-16-13-12(9-11(15)10-17-13)14(19)18-5-3-7-20-8-6-18/h9-10H,2-8H2,1H3,(H,16,17)
InChIKeyCLKKSFPVNULRRD-UHFFFAOYSA-N
XLogP2.53
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-bromo-2-(methylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone
CID 62967667
(5-bromo-2-hydrazinyl-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone
CID 62969257
[5-bromo-2-(propylamino)-3-pyridinyl]-(4-methylazepan-1-yl)methanone
CID 63627596
[5-bromo-2-(propylamino)-3-pyridinyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 62186045
[5-bromo-2-(propylamino)-3-pyridinyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 62172208
[5-bromo-2-(propylamino)-3-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968772
5-bromo-2-(propylamino)pyridine-3-carboxamide
CID 62167210
5-bromo-N-cyclobutyl-2-(propylamino)pyridine-3-carboxamide
CID 62414263
[5-bromo-2-(ethylamino)-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 62168742
3-[(5-bromo-3-fluoro-2-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one
CID 104923813
[5-bromo-2-(ethylamino)-3-pyridinyl]-(4-ethylpiperidin-1-yl)methanone
CID 62176736
5-bromo-N-cycloheptyl-2-(propylamino)pyridine-3-carboxamide
CID 63501657

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(propylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of [5-bromo-2-(propylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone (CID 62967844) is [5-bromo-2-(propylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for [5-bromo-2-(propylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for [5-bromo-2-(propylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone is CCCNc1ncc(Br)cc1C(=O)N1CCCOCC1.
What is the InChIKey of [5-bromo-2-(propylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone?
The InChIKey is CLKKSFPVNULRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-2-4-16-13-12(9-11(15)10-17-13)14(19)18-5-3-7-20-8-6-18/h9-10H,2-8H2,1H3,(H,16,17).
What are the key properties of [5-bromo-2-(propylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone?
[5-bromo-2-(propylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone has a molecular weight of 342.24 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(propylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 62967844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).