(2-bromo-3-pyridinyl)-(2-methylazepan-1-yl)methanone

C13H17BrN2O — CID 103755413

IUPAC(2-bromo-3-pyridinyl)-(2-methylazepan-1-yl)methanone
SMILESCC1CCCCCN1C(=O)c1cccnc1Br
InChIInChI=1S/C13H17BrN2O/c1-10-6-3-2-4-9-16(10)13(17)11-7-5-8-15-12(11)14/h5,7-8,10H,2-4,6,9H2,1H3
InChIKeyFJZXBQMNYLDLKJ-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.25
Rot. Bonds1

About (2-bromo-3-pyridinyl)-(2-methylazepan-1-yl)methanone

(2-bromo-3-pyridinyl)-(2-methylazepan-1-yl)methanone (PubChem CID 103755413) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is (2-bromo-3-pyridinyl)-(2-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-3-pyridinyl)-(2-methylazepan-1-yl)methanone
PubChem CID103755413
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name(2-bromo-3-pyridinyl)-(2-methylazepan-1-yl)methanone
SMILESCC1CCCCCN1C(=O)c1cccnc1Br
InChIInChI=1S/C13H17BrN2O/c1-10-6-3-2-4-9-16(10)13(17)11-7-5-8-15-12(11)14/h5,7-8,10H,2-4,6,9H2,1H3
InChIKeyFJZXBQMNYLDLKJ-UHFFFAOYSA-N
XLogP3.25
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-fluoro-3-pyridinyl)-(2-methylpiperidin-1-yl)methanone
CID 107362731
(2-bromo-3-pyridinyl)-(2-ethylazepan-1-yl)methanone
CID 103755522
(2-bromo-3-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 103755683
(2-methylpiperidin-1-yl)-(2-morpholin-4-yl-3-pyridinyl)methanone
CID 84577108
(2-bromo-3-pyridinyl)-(3-methylmorpholin-4-yl)methanone
CID 103752337
(3-amino-2-pyridinyl)-(2-methylazepan-1-yl)methanone
CID 104742375
(2-hydroxyphenyl)-(2-methylpiperidin-1-yl)methanone
CID 43186537
(2-methylpiperidin-1-yl)-[2-(propylamino)-3-pyridinyl]methanone
CID 62172000
(5-bromonaphthalen-1-yl)-(2-methylpiperidin-1-yl)methanone
CID 50849833
[2-(2-methyl-2,3-dihydroindol-1-yl)-3-pyridinyl]-(2-methylpiperidin-1-yl)methanone
CID 84574657
(2-bromo-3-pyridinyl)-(2,4-dimethylpyrrolidin-1-yl)methanone
CID 103755536
benzo[f]quinolin-5-yl-(2-methylpiperidin-1-yl)methanone
CID 71895825

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-pyridinyl)-(2-methylazepan-1-yl)methanone?
The IUPAC name of (2-bromo-3-pyridinyl)-(2-methylazepan-1-yl)methanone (CID 103755413) is (2-bromo-3-pyridinyl)-(2-methylazepan-1-yl)methanone.
What is the SMILES notation for (2-bromo-3-pyridinyl)-(2-methylazepan-1-yl)methanone?
The canonical SMILES for (2-bromo-3-pyridinyl)-(2-methylazepan-1-yl)methanone is CC1CCCCCN1C(=O)c1cccnc1Br.
What is the InChIKey of (2-bromo-3-pyridinyl)-(2-methylazepan-1-yl)methanone?
The InChIKey is FJZXBQMNYLDLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-10-6-3-2-4-9-16(10)13(17)11-7-5-8-15-12(11)14/h5,7-8,10H,2-4,6,9H2,1H3.
What are the key properties of (2-bromo-3-pyridinyl)-(2-methylazepan-1-yl)methanone?
(2-bromo-3-pyridinyl)-(2-methylazepan-1-yl)methanone has a molecular weight of 297.20 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-pyridinyl)-(2-methylazepan-1-yl)methanone is sourced from PubChem (CID 103755413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).