[2-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone

C17H18BrN3O2 — CID 119417840

IUPAC[2-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone
SMILESO=C(c1cccnc1Oc1cccc(Br)c1)N1CCCNCC1
InChIInChI=1S/C17H18BrN3O2/c18-13-4-1-5-14(12-13)23-16-15(6-2-8-20-16)17(22)21-10-3-7-19-9-11-21/h1-2,4-6,8,12,19H,3,7,9-11H2
InChIKeyCASTXGMLYSCQTD-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.07
Rot. Bonds3

About [2-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone

[2-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone (PubChem CID 119417840) has the molecular formula C17H18BrN3O2 and a molecular weight of 376.25 g/mol. Its IUPAC name is [2-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[2-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone
PubChem CID119417840
Molecular FormulaC17H18BrN3O2
Molecular Weight376.25 g/mol
Exact Mass375.06
IUPAC Name[2-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone
SMILESO=C(c1cccnc1Oc1cccc(Br)c1)N1CCCNCC1
InChIInChI=1S/C17H18BrN3O2/c18-13-4-1-5-14(12-13)23-16-15(6-2-8-20-16)17(22)21-10-3-7-19-9-11-21/h1-2,4-6,8,12,19H,3,7,9-11H2
InChIKeyCASTXGMLYSCQTD-UHFFFAOYSA-N
XLogP3.07
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[2-(3-bromophenoxy)pyridine-3-carbonyl]-N,N-dimethylpiperidine-3-carboxamide
CID 95044642
[6-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride
CID 119417259
[2-(3-bromophenoxy)-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 46194295
[2-(3-nitrophenoxy)-3-pyridinyl]-piperidin-1-ylmethanone
CID 44762994
[2-(4-methylphenoxy)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 101054143
(2-bromophenyl)-(1,4-diazepan-1-yl)methanone
CID 16771837
1,4-diazepan-1-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 110474945
(4-methylpiperazin-1-yl)-(2-phenoxy-3-pyridinyl)methanone
CID 21019677
[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-(1,4-diazepan-1-yl)methanone
CID 119417851
[4-[2-(4-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone
CID 39402025
(2-amino-3-bromophenyl)-(1,4-diazepan-1-yl)methanone
CID 82547204
(5-bromo-2-iodophenyl)-(1,4-diazepan-1-yl)methanone
CID 113265244

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone?
The IUPAC name of [2-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone (CID 119417840) is [2-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [2-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for [2-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone is O=C(c1cccnc1Oc1cccc(Br)c1)N1CCCNCC1.
What is the InChIKey of [2-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone?
The InChIKey is CASTXGMLYSCQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O2/c18-13-4-1-5-14(12-13)23-16-15(6-2-8-20-16)17(22)21-10-3-7-19-9-11-21/h1-2,4-6,8,12,19H,3,7,9-11H2.
What are the key properties of [2-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone?
[2-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone has a molecular weight of 376.25 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenoxy)-3-pyridinyl]-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 119417840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).