(5-bromo-3-pyridinyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone

C18H26BrN3O — CID 55956730

IUPAC(5-bromo-3-pyridinyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cncc(Br)c1)N1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C18H26BrN3O/c19-17-11-16(12-20-13-17)18(23)22-8-4-7-21(9-10-22)14-15-5-2-1-3-6-15/h11-13,15H,1-10,14H2
InChIKeyHASQMUZGJBYAEA-UHFFFAOYSA-N
MW380.33 g/mol
LogP3.57
Rot. Bonds3

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

(5-bromo-3-pyridinyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 55956730) has the molecular formula C18H26BrN3O and a molecular weight of 380.33 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID55956730
Molecular FormulaC18H26BrN3O
Molecular Weight380.33 g/mol
Exact Mass379.13
IUPAC Name(5-bromo-3-pyridinyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cncc(Br)c1)N1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C18H26BrN3O/c19-17-11-16(12-20-13-17)18(23)22-8-4-7-21(9-10-22)14-15-5-2-1-3-6-15/h11-13,15H,1-10,14H2
InChIKeyHASQMUZGJBYAEA-UHFFFAOYSA-N
XLogP3.57
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5-bromo-3-pyridinyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 51152726
(5-bromo-3-pyridinyl)-(4-cyclopentylpiperazin-1-yl)methanone
CID 60735608
(5-bromo-3-pyridinyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422045
(5-bromo-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43393801
(5-bromo-3-pyridinyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 5003299
2-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 51206875
[3-(2-aminoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride
CID 120727734
(5-bromo-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 23907944
2-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]-N'-hydroxyethanimidamide
CID 77011992
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 95751558
(2-aminophenyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119946751
4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-ethylbenzenesulfonamide
CID 55956481

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone (CID 55956730) is (5-bromo-3-pyridinyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone is O=C(c1cncc(Br)c1)N1CCCN(CC2CCCCC2)CC1.
What is the InChIKey of (5-bromo-3-pyridinyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is HASQMUZGJBYAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O/c19-17-11-16(12-20-13-17)18(23)22-8-4-7-21(9-10-22)14-15-5-2-1-3-6-15/h11-13,15H,1-10,14H2.
What are the key properties of (5-bromo-3-pyridinyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone?
(5-bromo-3-pyridinyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 380.33 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55956730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).