(E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one

C21H22BrN3O3 — CID 170156184

IUPAC(E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cn1
InChIInChI=1S/C21H22BrN3O3/c1-28-19-9-6-17(15-23-19)21(27)25-12-2-11-24(13-14-25)20(26)10-5-16-3-7-18(22)8-4-16/h3-10,15H,2,11-14H2,1H3/b10-5+
InChIKeyARXRNHYLFSHQJV-BJMVGYQFSA-N
MW444.33 g/mol
LogP3.24
Rot. Bonds4

About (E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one

(E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 170156184) has the molecular formula C21H22BrN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID170156184
Molecular FormulaC21H22BrN3O3
Molecular Weight444.33 g/mol
Exact Mass443.08
IUPAC Name(E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cn1
InChIInChI=1S/C21H22BrN3O3/c1-28-19-9-6-17(15-23-19)21(27)25-12-2-11-24(13-14-25)20(26)10-5-16-3-7-18(22)8-4-16/h3-10,15H,2,11-14H2,1H3/b10-5+
InChIKeyARXRNHYLFSHQJV-BJMVGYQFSA-N
XLogP3.24
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 5058589
(E)-3-(4-bromophenyl)-1-[4-(5-methoxypyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 171781232
(E)-3-(4-bromophenyl)-1-[4-(4-ethenylbenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 122434932
(E)-3-(4-bromophenyl)-1-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]prop-2-en-1-one
CID 170156466
[(4R)-4-hydroxyazepan-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 124757534
[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 134063116
(6-methoxy-3-pyridinyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122334454
1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 134702337
(6-methoxy-3-pyridinyl)-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342965
[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 96500930
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
3-cyclopentyl-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 134021042

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one (CID 170156184) is (E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one is COc1ccc(C(=O)N2CCCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cn1.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is ARXRNHYLFSHQJV-BJMVGYQFSA-N. The full InChI is InChI=1S/C21H22BrN3O3/c1-28-19-9-6-17(15-23-19)21(27)25-12-2-11-24(13-14-25)20(26)10-5-16-3-7-18(22)8-4-16/h3-10,15H,2,11-14H2,1H3/b10-5+.
What are the key properties of (E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 444.33 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170156184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).