4-bromo-2-methyl-5-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one

C16H18BrN5O2 — CID 133303451

IUPAC4-bromo-2-methyl-5-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one
SMILESCn1ncc(N2CCCN(C(=O)c3ccncc3)CC2)c(Br)c1=O
InChIInChI=1S/C16H18BrN5O2/c1-20-16(24)14(17)13(11-19-20)21-7-2-8-22(10-9-21)15(23)12-3-5-18-6-4-12/h3-6,11H,2,7-10H2,1H3
InChIKeyCITZFGPZYIOXHR-UHFFFAOYSA-N
MW392.26 g/mol
LogP1.29
Rot. Bonds2

About 4-bromo-2-methyl-5-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one

4-bromo-2-methyl-5-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one (PubChem CID 133303451) has the molecular formula C16H18BrN5O2 and a molecular weight of 392.26 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-methyl-5-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one
PubChem CID133303451
Molecular FormulaC16H18BrN5O2
Molecular Weight392.26 g/mol
Exact Mass391.06
IUPAC Name4-bromo-2-methyl-5-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one
SMILESCn1ncc(N2CCCN(C(=O)c3ccncc3)CC2)c(Br)c1=O
InChIInChI=1S/C16H18BrN5O2/c1-20-16(24)14(17)13(11-19-20)21-7-2-8-22(10-9-21)15(23)12-3-5-18-6-4-12/h3-6,11H,2,7-10H2,1H3
InChIKeyCITZFGPZYIOXHR-UHFFFAOYSA-N
XLogP1.29
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-bromo-2-methyl-5-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one with MolForge

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Related Compounds

4-bromo-5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 133303260
1-[4-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 133303562
4-bromo-2-methyl-5-piperidin-1-ylpyridazin-3-one
CID 28693448
4-bromo-5-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 133303256
4-bromo-5-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 133303607
4-bromo-5-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 133303219
4-bromo-5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 133303289
4-bromo-2-methyl-5-[[4-(piperidine-1-carbonyl)phenyl]methylamino]pyridazin-3-one
CID 133303079
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone
CID 70752019
(4-methylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755354
[4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 71855110

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one?
The IUPAC name of 4-bromo-2-methyl-5-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one (CID 133303451) is 4-bromo-2-methyl-5-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-methyl-5-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-methyl-5-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one is Cn1ncc(N2CCCN(C(=O)c3ccncc3)CC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-methyl-5-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one?
The InChIKey is CITZFGPZYIOXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O2/c1-20-16(24)14(17)13(11-19-20)21-7-2-8-22(10-9-21)15(23)12-3-5-18-6-4-12/h3-6,11H,2,7-10H2,1H3.
What are the key properties of 4-bromo-2-methyl-5-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one?
4-bromo-2-methyl-5-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one has a molecular weight of 392.26 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-5-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one is sourced from PubChem (CID 133303451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).