(2-bromo-4-pyridinyl)-(4-methylazepan-1-yl)methanone

C13H17BrN2O — CID 103754999

IUPAC(2-bromo-4-pyridinyl)-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ccnc(Br)c2)CC1
InChIInChI=1S/C13H17BrN2O/c1-10-3-2-7-16(8-5-10)13(17)11-4-6-15-12(14)9-11/h4,6,9-10H,2-3,5,7-8H2,1H3
InChIKeyFWGZBSIXQITILM-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.11
Rot. Bonds1

About (2-bromo-4-pyridinyl)-(4-methylazepan-1-yl)methanone

(2-bromo-4-pyridinyl)-(4-methylazepan-1-yl)methanone (PubChem CID 103754999) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is (2-bromo-4-pyridinyl)-(4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-4-pyridinyl)-(4-methylazepan-1-yl)methanone
PubChem CID103754999
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name(2-bromo-4-pyridinyl)-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ccnc(Br)c2)CC1
InChIInChI=1S/C13H17BrN2O/c1-10-3-2-7-16(8-5-10)13(17)11-4-6-15-12(14)9-11/h4,6,9-10H,2-3,5,7-8H2,1H3
InChIKeyFWGZBSIXQITILM-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
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-bromo-4-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 103752322
2-(4-methylazepane-1-carbonyl)pyridine-4-carboxylic acid
CID 122055947
(2-bromo-4-pyridinyl)-(3-hydroxypiperidin-1-yl)methanone
CID 103754387
(2-bromo-4-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 103752700
(2-amino-4-pyridinyl)-(4-methylpiperidin-1-yl)methanone
CID 62155864
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-bromo-4-pyridinyl)methanone
CID 113255655
(2-bromo-4-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 103755682
N-[1-(2-bromopyridine-4-carbonyl)piperidin-4-yl]-2-methylpropanamide
CID 103752412
4-(4-methylpiperidine-1-carbonyl)-N-propan-2-ylpyridine-2-carboxamide
CID 109078214
(4-methylazepan-1-yl)-(3-methylphenyl)methanone
CID 84581250
N-[[1-(2-bromopyridine-4-carbonyl)piperidin-4-yl]methyl]acetamide
CID 103754890
[4-(4-methylpiperidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109044208

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-pyridinyl)-(4-methylazepan-1-yl)methanone?
The IUPAC name of (2-bromo-4-pyridinyl)-(4-methylazepan-1-yl)methanone (CID 103754999) is (2-bromo-4-pyridinyl)-(4-methylazepan-1-yl)methanone.
What is the SMILES notation for (2-bromo-4-pyridinyl)-(4-methylazepan-1-yl)methanone?
The canonical SMILES for (2-bromo-4-pyridinyl)-(4-methylazepan-1-yl)methanone is CC1CCCN(C(=O)c2ccnc(Br)c2)CC1.
What is the InChIKey of (2-bromo-4-pyridinyl)-(4-methylazepan-1-yl)methanone?
The InChIKey is FWGZBSIXQITILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-10-3-2-7-16(8-5-10)13(17)11-4-6-15-12(14)9-11/h4,6,9-10H,2-3,5,7-8H2,1H3.
What are the key properties of (2-bromo-4-pyridinyl)-(4-methylazepan-1-yl)methanone?
(2-bromo-4-pyridinyl)-(4-methylazepan-1-yl)methanone has a molecular weight of 297.20 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-pyridinyl)-(4-methylazepan-1-yl)methanone is sourced from PubChem (CID 103754999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).