(6-bromo-2-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone

C14H20BrN3O2 — CID 103916899

IUPAC(6-bromo-2-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
SMILESCOCCN1CCCN(C(=O)c2cccc(Br)n2)CC1
InChIInChI=1S/C14H20BrN3O2/c1-20-11-10-17-6-3-7-18(9-8-17)14(19)12-4-2-5-13(15)16-12/h2,4-5H,3,6-11H2,1H3
InChIKeyHGTJUBHSPCYCNV-UHFFFAOYSA-N
MW342.24 g/mol
LogP1.64
Rot. Bonds4

About (6-bromo-2-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone

(6-bromo-2-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 103916899) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is (6-bromo-2-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(6-bromo-2-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
PubChem CID103916899
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name(6-bromo-2-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
SMILESCOCCN1CCCN(C(=O)c2cccc(Br)n2)CC1
InChIInChI=1S/C14H20BrN3O2/c1-20-11-10-17-6-3-7-18(9-8-17)14(19)12-4-2-5-13(15)16-12/h2,4-5H,3,6-11H2,1H3
InChIKeyHGTJUBHSPCYCNV-UHFFFAOYSA-N
XLogP1.64
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6-bromo-2-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

(2-bromo-3-methylphenyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
CID 103853554
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 80665013
ethyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate
CID 103874999
(2,6-dichloro-3-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
CID 106993356
[4-(2-hydroxyethyl)piperazin-1-yl]-(6-methoxy-2-pyridinyl)methanone
CID 84581420
(6-bromo-2-pyridinyl)-(4-tert-butylpiperazin-1-yl)methanone
CID 103916743
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-[6-(methylamino)-2-pyridinyl]methanone
CID 107226312
tert-butyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate
CID 58229734
(2-fluoro-4-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
CID 61292545
(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 104897534
methyl 6-(4-benzyl-1,4-diazepane-1-carbonyl)pyridine-2-carboxylate
CID 51122068
(2R)-2-(3-chlorophenyl)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one
CID 96510176

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (6-bromo-2-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone (CID 103916899) is (6-bromo-2-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (6-bromo-2-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (6-bromo-2-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone is COCCN1CCCN(C(=O)c2cccc(Br)n2)CC1.
What is the InChIKey of (6-bromo-2-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is HGTJUBHSPCYCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-20-11-10-17-6-3-7-18(9-8-17)14(19)12-4-2-5-13(15)16-12/h2,4-5H,3,6-11H2,1H3.
What are the key properties of (6-bromo-2-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone?
(6-bromo-2-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 342.24 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 103916899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).