(4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride

C13H21BrClN3O — CID 119418052

IUPAC(4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride
SMILESCC(C)n1cc(Br)cc1C(=O)N1CCCNCC1.Cl
InChIInChI=1S/C13H20BrN3O.ClH/c1-10(2)17-9-11(14)8-12(17)13(18)16-6-3-4-15-5-7-16;/h8-10,15H,3-7H2,1-2H3;1H
InChIKeyXFVISJXIZGDMPZ-UHFFFAOYSA-N
MW350.69 g/mol
LogP2.69
Rot. Bonds2

About (4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride

(4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride (PubChem CID 119418052) has the molecular formula C13H21BrClN3O and a molecular weight of 350.69 g/mol. Its IUPAC name is (4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride
PubChem CID119418052
Molecular FormulaC13H21BrClN3O
Molecular Weight350.69 g/mol
Exact Mass349.06
IUPAC Name(4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride
SMILESCC(C)n1cc(Br)cc1C(=O)N1CCCNCC1.Cl
InChIInChI=1S/C13H20BrN3O.ClH/c1-10(2)17-9-11(14)8-12(17)13(18)16-6-3-4-15-5-7-16;/h8-10,15H,3-7H2,1-2H3;1H
InChIKeyXFVISJXIZGDMPZ-UHFFFAOYSA-N
XLogP2.69
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.69
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride 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

4-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-1,4-diazepan-2-one
CID 65361591
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone
CID 62974750
1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)piperidine-4-carboxamide
CID 43640533
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62973851
(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304310
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(3-methoxypiperidin-1-yl)methanone
CID 103707288
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 112697874
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 115768844
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120572511
N-[1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)piperidin-3-yl]acetamide
CID 60956161
(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride
CID 119624857
4-bromo-N-(2-piperazin-1-ylethyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43640202

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride?
The IUPAC name of (4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride (CID 119418052) is (4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride.
What is the SMILES notation for (4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride?
The canonical SMILES for (4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride is CC(C)n1cc(Br)cc1C(=O)N1CCCNCC1.Cl.
What is the InChIKey of (4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride?
The InChIKey is XFVISJXIZGDMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O.ClH/c1-10(2)17-9-11(14)8-12(17)13(18)16-6-3-4-15-5-7-16;/h8-10,15H,3-7H2,1-2H3;1H.
What are the key properties of (4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride?
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride has a molecular weight of 350.69 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119418052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).