5-bromo-4-[3-[(2-methylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridazin-6-one

C18H21BrN4O — CID 138484378

IUPAC5-bromo-4-[3-[(2-methylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridazin-6-one
SMILESCc1ccccc1CN1CC2CCC(C1)N2c1cn[nH]c(=O)c1Br
InChIInChI=1S/C18H21BrN4O/c1-12-4-2-3-5-13(12)9-22-10-14-6-7-15(11-22)23(14)16-8-20-21-18(24)17(16)19/h2-5,8,14-15H,6-7,9-11H2,1H3,(H,21,24)
InChIKeyUQVTXBFMIFSODD-UHFFFAOYSA-N
MW389.30 g/mol
LogP2.69
Rot. Bonds3

About 5-bromo-4-[3-[(2-methylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridazin-6-one

5-bromo-4-[3-[(2-methylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridazin-6-one (PubChem CID 138484378) has the molecular formula C18H21BrN4O and a molecular weight of 389.30 g/mol. Its IUPAC name is 5-bromo-4-[3-[(2-methylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-bromo-4-[3-[(2-methylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridazin-6-one
PubChem CID138484378
Molecular FormulaC18H21BrN4O
Molecular Weight389.30 g/mol
Exact Mass388.09
IUPAC Name5-bromo-4-[3-[(2-methylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridazin-6-one
SMILESCc1ccccc1CN1CC2CCC(C1)N2c1cn[nH]c(=O)c1Br
InChIInChI=1S/C18H21BrN4O/c1-12-4-2-3-5-13(12)9-22-10-14-6-7-15(11-22)23(14)16-8-20-21-18(24)17(16)19/h2-5,8,14-15H,6-7,9-11H2,1H3,(H,21,24)
InChIKeyUQVTXBFMIFSODD-UHFFFAOYSA-N
XLogP2.69
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[3-[(2-methylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-bromo-4-[3-[(2-methylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridazin-6-one (CID 138484378) is 5-bromo-4-[3-[(2-methylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-bromo-4-[3-[(2-methylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-bromo-4-[3-[(2-methylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridazin-6-one is Cc1ccccc1CN1CC2CCC(C1)N2c1cn[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[3-[(2-methylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridazin-6-one?
The InChIKey is UQVTXBFMIFSODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O/c1-12-4-2-3-5-13(12)9-22-10-14-6-7-15(11-22)23(14)16-8-20-21-18(24)17(16)19/h2-5,8,14-15H,6-7,9-11H2,1H3,(H,21,24).
What are the key properties of 5-bromo-4-[3-[(2-methylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridazin-6-one?
5-bromo-4-[3-[(2-methylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridazin-6-one has a molecular weight of 389.30 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[3-[(2-methylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138484378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).