5-bromo-4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one

C17H21BrN4O — CID 138471822

IUPAC5-bromo-4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one
SMILESCc1ccccc1CN1CCCN(c2cn[nH]c(=O)c2Br)CC1
InChIInChI=1S/C17H21BrN4O/c1-13-5-2-3-6-14(13)12-21-7-4-8-22(10-9-21)15-11-19-20-17(23)16(15)18/h2-3,5-6,11H,4,7-10,12H2,1H3,(H,20,23)
InChIKeyIBNFCHXPAHFOAX-UHFFFAOYSA-N
MW377.29 g/mol
LogP2.55
Rot. Bonds3

About 5-bromo-4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one

5-bromo-4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one (PubChem CID 138471822) has the molecular formula C17H21BrN4O and a molecular weight of 377.29 g/mol. Its IUPAC name is 5-bromo-4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-bromo-4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one
PubChem CID138471822
Molecular FormulaC17H21BrN4O
Molecular Weight377.29 g/mol
Exact Mass376.09
IUPAC Name5-bromo-4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one
SMILESCc1ccccc1CN1CCCN(c2cn[nH]c(=O)c2Br)CC1
InChIInChI=1S/C17H21BrN4O/c1-13-5-2-3-6-14(13)12-21-7-4-8-22(10-9-21)15-11-19-20-17(23)16(15)18/h2-3,5-6,11H,4,7-10,12H2,1H3,(H,20,23)
InChIKeyIBNFCHXPAHFOAX-UHFFFAOYSA-N
XLogP2.55
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-bromo-4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one (CID 138471822) is 5-bromo-4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-bromo-4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-bromo-4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one is Cc1ccccc1CN1CCCN(c2cn[nH]c(=O)c2Br)CC1.
What is the InChIKey of 5-bromo-4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one?
The InChIKey is IBNFCHXPAHFOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O/c1-13-5-2-3-6-14(13)12-21-7-4-8-22(10-9-21)15-11-19-20-17(23)16(15)18/h2-3,5-6,11H,4,7-10,12H2,1H3,(H,20,23).
What are the key properties of 5-bromo-4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one?
5-bromo-4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one has a molecular weight of 377.29 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138471822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).