2-(5-bromo-3-pyridinyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

C14H20BrN3 — CID 114223219

IUPAC2-(5-bromo-3-pyridinyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESBrc1cncc(N2CCCN3CCCCC3C2)c1
InChIInChI=1S/C14H20BrN3/c15-12-8-14(10-16-9-12)18-7-3-6-17-5-2-1-4-13(17)11-18/h8-10,13H,1-7,11H2
InChIKeyQKFKDRNIRYJOAW-UHFFFAOYSA-N
MW310.24 g/mol
LogP2.91
Rot. Bonds1

About 2-(5-bromo-3-pyridinyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

2-(5-bromo-3-pyridinyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (PubChem CID 114223219) has the molecular formula C14H20BrN3 and a molecular weight of 310.24 g/mol. Its IUPAC name is 2-(5-bromo-3-pyridinyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-(5-bromo-3-pyridinyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
PubChem CID114223219
Molecular FormulaC14H20BrN3
Molecular Weight310.24 g/mol
Exact Mass309.08
IUPAC Name2-(5-bromo-3-pyridinyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESBrc1cncc(N2CCCN3CCCCC3C2)c1
InChIInChI=1S/C14H20BrN3/c15-12-8-14(10-16-9-12)18-7-3-6-17-5-2-1-4-13(17)11-18/h8-10,13H,1-7,11H2
InChIKeyQKFKDRNIRYJOAW-UHFFFAOYSA-N
XLogP2.91
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(5-bromo-3-pyridinyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine with MolForge

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Related Compounds

1-(5-bromo-3-pyridinyl)-4-cyclopentylpiperazine
CID 113234116
2-(5-bromo-3-pyridinyl)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 104531854
1-[1-(5-bromo-3-pyridinyl)piperidin-3-yl]imidazolidin-2-one
CID 71926555
2-(4-bromo-3,5-dimethylphenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 107579861
5-(3-piperidin-1-ylpyrrolidin-1-yl)pyridin-3-amine
CID 113424017
[1-(5-bromo-3-pyridinyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 75374152
1-(5-bromo-3-pyridinyl)-N-cyclopropylpiperidin-3-amine
CID 114223190
N-methyl-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyridin-3-amine
CID 104534506
2-(6-chloropyridazin-4-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 114478326
3-bromo-5-pyrrolidin-1-ylpyridine;3,5-dibromopyridine;pyrrolidine
CID 160523140
2-(3,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929688
1-(5-bromo-3-pyridinyl)piperidin-4-amine
CID 70343493

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-pyridinyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The IUPAC name of 2-(5-bromo-3-pyridinyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (CID 114223219) is 2-(5-bromo-3-pyridinyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-(5-bromo-3-pyridinyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The canonical SMILES for 2-(5-bromo-3-pyridinyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is Brc1cncc(N2CCCN3CCCCC3C2)c1.
What is the InChIKey of 2-(5-bromo-3-pyridinyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The InChIKey is QKFKDRNIRYJOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3/c15-12-8-14(10-16-9-12)18-7-3-6-17-5-2-1-4-13(17)11-18/h8-10,13H,1-7,11H2.
What are the key properties of 2-(5-bromo-3-pyridinyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
2-(5-bromo-3-pyridinyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine has a molecular weight of 310.24 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-pyridinyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is sourced from PubChem (CID 114223219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).