N-(4-bromophenyl)-2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide

C18H19BrClN5O2 — CID 172905251

IUPACN-(4-bromophenyl)-2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
SMILESCn1ncc(N2CC3CC(C2)N3CC(=O)Nc2ccc(Br)cc2)c(Cl)c1=O
InChIInChI=1S/C18H19BrClN5O2/c1-23-18(27)17(20)15(7-21-23)24-8-13-6-14(9-24)25(13)10-16(26)22-12-4-2-11(19)3-5-12/h2-5,7,13-14H,6,8-10H2,1H3,(H,22,26)
InChIKeyNGZQFZNQHLRZDW-UHFFFAOYSA-N
MW452.74 g/mol
LogP2.10
Rot. Bonds4

About N-(4-bromophenyl)-2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide

N-(4-bromophenyl)-2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide (PubChem CID 172905251) has the molecular formula C18H19BrClN5O2 and a molecular weight of 452.74 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
PubChem CID172905251
Molecular FormulaC18H19BrClN5O2
Molecular Weight452.74 g/mol
Exact Mass451.04
IUPAC NameN-(4-bromophenyl)-2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
SMILESCn1ncc(N2CC3CC(C2)N3CC(=O)Nc2ccc(Br)cc2)c(Cl)c1=O
InChIInChI=1S/C18H19BrClN5O2/c1-23-18(27)17(20)15(7-21-23)24-8-13-6-14(9-24)25(13)10-16(26)22-12-4-2-11(19)3-5-12/h2-5,7,13-14H,6,8-10H2,1H3,(H,22,26)
InChIKeyNGZQFZNQHLRZDW-UHFFFAOYSA-N
XLogP2.10
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.74
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4-bromophenyl)-2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide (CID 172905251) is N-(4-bromophenyl)-2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide is Cn1ncc(N2CC3CC(C2)N3CC(=O)Nc2ccc(Br)cc2)c(Cl)c1=O.
What is the InChIKey of N-(4-bromophenyl)-2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide?
The InChIKey is NGZQFZNQHLRZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClN5O2/c1-23-18(27)17(20)15(7-21-23)24-8-13-6-14(9-24)25(13)10-16(26)22-12-4-2-11(19)3-5-12/h2-5,7,13-14H,6,8-10H2,1H3,(H,22,26).
What are the key properties of N-(4-bromophenyl)-2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide?
N-(4-bromophenyl)-2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide has a molecular weight of 452.74 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide is sourced from PubChem (CID 172905251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).