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

C12H16BrN3O2 — CID 62967667

IUPAC[5-bromo-2-(methylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone
SMILESCNc1ncc(Br)cc1C(=O)N1CCCOCC1
InChIInChI=1S/C12H16BrN3O2/c1-14-11-10(7-9(13)8-15-11)12(17)16-3-2-5-18-6-4-16/h7-8H,2-6H2,1H3,(H,14,15)
InChIKeyJESLHTICCUIBBX-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.75
Rot. Bonds2

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

[5-bromo-2-(methylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone (PubChem CID 62967667) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is [5-bromo-2-(methylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name[5-bromo-2-(methylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone
PubChem CID62967667
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name[5-bromo-2-(methylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone
SMILESCNc1ncc(Br)cc1C(=O)N1CCCOCC1
InChIInChI=1S/C12H16BrN3O2/c1-14-11-10(7-9(13)8-15-11)12(17)16-3-2-5-18-6-4-16/h7-8H,2-6H2,1H3,(H,14,15)
InChIKeyJESLHTICCUIBBX-UHFFFAOYSA-N
XLogP1.75
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-bromo-2-hydrazinyl-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone
CID 62969257
[5-bromo-2-(propylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone
CID 62967844
[5-bromo-2-(methylamino)-3-pyridinyl]-(3,3-dimethylmorpholin-4-yl)methanone
CID 62174330
[1-(methylamino)isoquinolin-4-yl]-morpholin-4-ylmethanone
CID 106770053
[5-bromo-2-(methylamino)-3-pyridinyl]-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 114540406
[5-bromo-2-(methylamino)-3-pyridinyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112628646
(2,5-dibromo-3-pyridinyl)-pyrrolidin-1-ylmethanone
CID 74787778
(2,5-dibromo-3-pyridinyl)-piperidin-1-ylmethanone
CID 74787779
[5-(methylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone
CID 113436167
(2,5-dichloro-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone
CID 114918455
[2-(methylamino)quinolin-4-yl]-(1,4-oxazepan-4-yl)methanone
CID 62968729
[5-bromo-2-(methylamino)-3-pyridinyl]-(2-propylpiperidin-1-yl)methanone
CID 83061828

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(methylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of [5-bromo-2-(methylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone (CID 62967667) is [5-bromo-2-(methylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for [5-bromo-2-(methylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for [5-bromo-2-(methylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone is CNc1ncc(Br)cc1C(=O)N1CCCOCC1.
What is the InChIKey of [5-bromo-2-(methylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone?
The InChIKey is JESLHTICCUIBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-14-11-10(7-9(13)8-15-11)12(17)16-3-2-5-18-6-4-16/h7-8H,2-6H2,1H3,(H,14,15).
What are the key properties of [5-bromo-2-(methylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone?
[5-bromo-2-(methylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone has a molecular weight of 314.18 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(methylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 62967667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).