[6-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride

C17H20BrCl2N3O2 — CID 119417259

IUPAC[6-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C(c1ccc(Oc2cccc(Br)c2)nc1)N1CCCNCC1
InChIInChI=1S/C17H18BrN3O2.2ClH/c18-14-3-1-4-15(11-14)23-16-6-5-13(12-20-16)17(22)21-9-2-7-19-8-10-21;;/h1,3-6,11-12,19H,2,7-10H2;2*1H
InChIKeyJIVMETGRVZHGBD-UHFFFAOYSA-N
MW449.18 g/mol
LogP3.92
Rot. Bonds3

About [6-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride

[6-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride (PubChem CID 119417259) has the molecular formula C17H20BrCl2N3O2 and a molecular weight of 449.18 g/mol. Its IUPAC name is [6-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[6-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride
PubChem CID119417259
Molecular FormulaC17H20BrCl2N3O2
Molecular Weight449.18 g/mol
Exact Mass447.01
IUPAC Name[6-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C(c1ccc(Oc2cccc(Br)c2)nc1)N1CCCNCC1
InChIInChI=1S/C17H18BrN3O2.2ClH/c18-14-3-1-4-15(11-14)23-16-6-5-13(12-20-16)17(22)21-9-2-7-19-8-10-21;;/h1,3-6,11-12,19H,2,7-10H2;2*1H
InChIKeyJIVMETGRVZHGBD-UHFFFAOYSA-N
XLogP3.92
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.18
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-diazepan-1-yl-[6-(4-fluorophenoxy)-3-pyridinyl]methanone
CID 24770965
[2-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone
CID 119417840
6-(3-bromophenoxy)-N-piperidin-3-ylpyridine-3-carboxamide;dihydrochloride
CID 119427629
6-(3-bromophenoxy)-N-piperidin-3-ylpyridine-3-carboxamide
CID 119427630
6-(3-bromophenoxy)-N-piperidin-4-ylpyridine-3-carboxamide;dihydrochloride
CID 119388966
N-benzyl-1-[6-(3-bromophenoxy)pyridine-3-carbonyl]piperidine-4-carboxamide
CID 46458174
2-[4-[6-(3-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55706766
1,4-diazepan-1-yl-(4-phenoxyphenyl)methanone;hydrochloride
CID 119414642
N'-hydroxy-6-[3-[[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]oxy]-5-(piperazine-1-carbonyl)phenoxy]pyridine-3-carboximidamide
CID 141280453
6-(3-bromophenoxy)-N-(pyrrolidin-2-ylmethyl)pyridine-3-carboxamide;dihydrochloride
CID 119513174
2-(3-bromophenoxy)-5-piperazin-1-ylpyrazine
CID 84610306
(1S,6R)-9-[6-(3-bromophenoxy)pyridine-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 96526687

Frequently Asked Questions

What is the IUPAC name of [6-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride?
The IUPAC name of [6-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride (CID 119417259) is [6-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride.
What is the SMILES notation for [6-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride?
The canonical SMILES for [6-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride is Cl.Cl.O=C(c1ccc(Oc2cccc(Br)c2)nc1)N1CCCNCC1.
What is the InChIKey of [6-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride?
The InChIKey is JIVMETGRVZHGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O2.2ClH/c18-14-3-1-4-15(11-14)23-16-6-5-13(12-20-16)17(22)21-9-2-7-19-8-10-21;;/h1,3-6,11-12,19H,2,7-10H2;2*1H.
What are the key properties of [6-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride?
[6-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride has a molecular weight of 449.18 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride is sourced from PubChem (CID 119417259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).