4-bromo-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide

C22H23BrN4O2 — CID 55721046

IUPAC4-bromo-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide
SMILESN#Cc1ccc(N2CCCN(C(=O)CCNC(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C22H23BrN4O2/c23-19-6-4-18(5-7-19)22(29)25-11-10-21(28)27-13-1-12-26(14-15-27)20-8-2-17(16-24)3-9-20/h2-9H,1,10-15H2,(H,25,29)
InChIKeyXKAPQCSICCNEQT-UHFFFAOYSA-N
MW455.36 g/mol
LogP3.18
Rot. Bonds5

About 4-bromo-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide

4-bromo-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide (PubChem CID 55721046) has the molecular formula C22H23BrN4O2 and a molecular weight of 455.36 g/mol. Its IUPAC name is 4-bromo-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide
PubChem CID55721046
Molecular FormulaC22H23BrN4O2
Molecular Weight455.36 g/mol
Exact Mass454.10
IUPAC Name4-bromo-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide
SMILESN#Cc1ccc(N2CCCN(C(=O)CCNC(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C22H23BrN4O2/c23-19-6-4-18(5-7-19)22(29)25-11-10-21(28)27-13-1-12-26(14-15-27)20-8-2-17(16-24)3-9-20/h2-9H,1,10-15H2,(H,25,29)
InChIKeyXKAPQCSICCNEQT-UHFFFAOYSA-N
XLogP3.18
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide
CID 55715854
4-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]benzamide
CID 7964467
2-[1-[3-[(4-cyanobenzoyl)amino]propanoyl]piperidin-4-yl]acetic acid
CID 70048909
4-[4-(3-methoxypropanoyl)piperazin-1-yl]benzonitrile
CID 153358140
4-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile
CID 55831676
N-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-4-bromobenzamide;hydrochloride
CID 119376082
4-[4-[6-(4-bromophenoxy)pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55839783
N-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]-4-bromobenzamide
CID 119380849
4-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720883
4-chloro-N-[4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-oxobutyl]benzamide
CID 55917634
4-bromo-N-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzamide
CID 46413426
4-bromo-N-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide
CID 46653083

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide (CID 55721046) is 4-bromo-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide is N#Cc1ccc(N2CCCN(C(=O)CCNC(=O)c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 4-bromo-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide?
The InChIKey is XKAPQCSICCNEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O2/c23-19-6-4-18(5-7-19)22(29)25-11-10-21(28)27-13-1-12-26(14-15-27)20-8-2-17(16-24)3-9-20/h2-9H,1,10-15H2,(H,25,29).
What are the key properties of 4-bromo-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide?
4-bromo-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide has a molecular weight of 455.36 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide is sourced from PubChem (CID 55721046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).