4-[4-[6-(4-bromophenoxy)pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile

C24H21BrN4O2 — CID 55839783

IUPAC4-[4-[6-(4-bromophenoxy)pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)c3ccc(Oc4ccc(Br)cc4)nc3)CC2)cc1
InChIInChI=1S/C24H21BrN4O2/c25-20-5-9-22(10-6-20)31-23-11-4-19(17-27-23)24(30)29-13-1-12-28(14-15-29)21-7-2-18(16-26)3-8-21/h2-11,17H,1,12-15H2
InChIKeyHTECGBWRZVJODW-UHFFFAOYSA-N
MW477.36 g/mol
LogP4.86
Rot. Bonds4

About 4-[4-[6-(4-bromophenoxy)pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[6-(4-bromophenoxy)pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55839783) has the molecular formula C24H21BrN4O2 and a molecular weight of 477.36 g/mol. Its IUPAC name is 4-[4-[6-(4-bromophenoxy)pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[6-(4-bromophenoxy)pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55839783
Molecular FormulaC24H21BrN4O2
Molecular Weight477.36 g/mol
Exact Mass476.08
IUPAC Name4-[4-[6-(4-bromophenoxy)pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)c3ccc(Oc4ccc(Br)cc4)nc3)CC2)cc1
InChIInChI=1S/C24H21BrN4O2/c25-20-5-9-22(10-6-20)31-23-11-4-19(17-27-23)24(30)29-13-1-12-28(14-15-29)21-7-2-18(16-26)3-8-21/h2-11,17H,1,12-15H2
InChIKeyHTECGBWRZVJODW-UHFFFAOYSA-N
XLogP4.86
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide
CID 56548837
4-[4-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55839912
[6-(4-bromophenoxy)-3-pyridinyl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119487661
[6-(4-bromophenoxy)-3-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 55787670
[6-(4-bromophenoxy)-3-pyridinyl]-[4-(methylamino)piperidin-1-yl]methanone;dihydrochloride
CID 119559842
4-bromo-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide
CID 55721046
4-[4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 55716252
[6-(4-bromophenoxy)-3-pyridinyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 166191127
1,4-diazepan-1-yl-[6-(4-fluorophenoxy)-3-pyridinyl]methanone
CID 24770965
4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 113081043
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[6-(4-bromophenoxy)-3-pyridinyl]methanone
CID 124611130
4-[4-[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55721038

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(4-bromophenoxy)pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[6-(4-bromophenoxy)pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile (CID 55839783) is 4-[4-[6-(4-bromophenoxy)pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[6-(4-bromophenoxy)pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[6-(4-bromophenoxy)pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(C(=O)c3ccc(Oc4ccc(Br)cc4)nc3)CC2)cc1.
What is the InChIKey of 4-[4-[6-(4-bromophenoxy)pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is HTECGBWRZVJODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O2/c25-20-5-9-22(10-6-20)31-23-11-4-19(17-27-23)24(30)29-13-1-12-28(14-15-29)21-7-2-18(16-26)3-8-21/h2-11,17H,1,12-15H2.
What are the key properties of 4-[4-[6-(4-bromophenoxy)pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[6-(4-bromophenoxy)pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 477.36 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(4-bromophenoxy)pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55839783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).