(5-bromo-3-pyridinyl)-[6-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]-2-pyridinyl]methanone

C22H29BrN4O — CID 67738912

IUPAC(5-bromo-3-pyridinyl)-[6-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]-2-pyridinyl]methanone
SMILESCC(C)(C)CCN1CCCN(c2cccc(C(=O)c3cncc(Br)c3)n2)CC1
InChIInChI=1S/C22H29BrN4O/c1-22(2,3)8-11-26-9-5-10-27(13-12-26)20-7-4-6-19(25-20)21(28)17-14-18(23)16-24-15-17/h4,6-7,14-16H,5,8-13H2,1-3H3
InChIKeyHMZCUJXUAIIGTF-UHFFFAOYSA-N
MW445.41 g/mol
LogP4.42
Rot. Bonds5

About (5-bromo-3-pyridinyl)-[6-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]-2-pyridinyl]methanone

(5-bromo-3-pyridinyl)-[6-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]-2-pyridinyl]methanone (PubChem CID 67738912) has the molecular formula C22H29BrN4O and a molecular weight of 445.41 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-[6-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-[6-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]-2-pyridinyl]methanone
PubChem CID67738912
Molecular FormulaC22H29BrN4O
Molecular Weight445.41 g/mol
Exact Mass444.15
IUPAC Name(5-bromo-3-pyridinyl)-[6-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]-2-pyridinyl]methanone
SMILESCC(C)(C)CCN1CCCN(c2cccc(C(=O)c3cncc(Br)c3)n2)CC1
InChIInChI=1S/C22H29BrN4O/c1-22(2,3)8-11-26-9-5-10-27(13-12-26)20-7-4-6-19(25-20)21(28)17-14-18(23)16-24-15-17/h4,6-7,14-16H,5,8-13H2,1-3H3
InChIKeyHMZCUJXUAIIGTF-UHFFFAOYSA-N
XLogP4.42
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5-bromo-3-pyridinyl)-[6-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]-2-pyridinyl]methanone 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 (5-bromo-3-pyridinyl)-[6-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]-2-pyridinyl]methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-[6-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]-2-pyridinyl]methanone (CID 67738912) is (5-bromo-3-pyridinyl)-[6-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]-2-pyridinyl]methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-[6-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]-2-pyridinyl]methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-[6-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]-2-pyridinyl]methanone is CC(C)(C)CCN1CCCN(c2cccc(C(=O)c3cncc(Br)c3)n2)CC1.
What is the InChIKey of (5-bromo-3-pyridinyl)-[6-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]-2-pyridinyl]methanone?
The InChIKey is HMZCUJXUAIIGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN4O/c1-22(2,3)8-11-26-9-5-10-27(13-12-26)20-7-4-6-19(25-20)21(28)17-14-18(23)16-24-15-17/h4,6-7,14-16H,5,8-13H2,1-3H3.
What are the key properties of (5-bromo-3-pyridinyl)-[6-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]-2-pyridinyl]methanone?
(5-bromo-3-pyridinyl)-[6-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]-2-pyridinyl]methanone has a molecular weight of 445.41 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-[6-[4-(3,3-dimethylbutyl)-1,4-diazepan-1-yl]-2-pyridinyl]methanone is sourced from PubChem (CID 67738912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).