N-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(2-oxo-1,3-oxazepan-3-yl)benzamide

C22H23BrN4O4 — CID 72831283

IUPACN-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(2-oxo-1,3-oxazepan-3-yl)benzamide
SMILESCc1cc(C(=O)NC(CO)c2nc3ccc(Br)cc3[nH]2)ccc1N1CCCCOC1=O
InChIInChI=1S/C22H23BrN4O4/c1-13-10-14(4-7-19(13)27-8-2-3-9-31-22(27)30)21(29)26-18(12-28)20-24-16-6-5-15(23)11-17(16)25-20/h4-7,10-11,18,28H,2-3,8-9,12H2,1H3,(H,24,25)(H,26,29)
InChIKeyJYOJHWNDBILFLR-UHFFFAOYSA-N
MW487.35 g/mol
LogP3.83
Rot. Bonds5

About N-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(2-oxo-1,3-oxazepan-3-yl)benzamide

N-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(2-oxo-1,3-oxazepan-3-yl)benzamide (PubChem CID 72831283) has the molecular formula C22H23BrN4O4 and a molecular weight of 487.35 g/mol. Its IUPAC name is N-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(2-oxo-1,3-oxazepan-3-yl)benzamide.

Molecular Properties

Compound NameN-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(2-oxo-1,3-oxazepan-3-yl)benzamide
PubChem CID72831283
Molecular FormulaC22H23BrN4O4
Molecular Weight487.35 g/mol
Exact Mass486.09
IUPAC NameN-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(2-oxo-1,3-oxazepan-3-yl)benzamide
SMILESCc1cc(C(=O)NC(CO)c2nc3ccc(Br)cc3[nH]2)ccc1N1CCCCOC1=O
InChIInChI=1S/C22H23BrN4O4/c1-13-10-14(4-7-19(13)27-8-2-3-9-31-22(27)30)21(29)26-18(12-28)20-24-16-6-5-15(23)11-17(16)25-20/h4-7,10-11,18,28H,2-3,8-9,12H2,1H3,(H,24,25)(H,26,29)
InChIKeyJYOJHWNDBILFLR-UHFFFAOYSA-N
XLogP3.83
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.35
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(2-oxo-1,3-oxazepan-3-yl)benzamide 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-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(2-oxo-1,3-oxazepan-3-yl)benzamide?
The IUPAC name of N-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(2-oxo-1,3-oxazepan-3-yl)benzamide (CID 72831283) is N-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(2-oxo-1,3-oxazepan-3-yl)benzamide.
What is the SMILES notation for N-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(2-oxo-1,3-oxazepan-3-yl)benzamide?
The canonical SMILES for N-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(2-oxo-1,3-oxazepan-3-yl)benzamide is Cc1cc(C(=O)NC(CO)c2nc3ccc(Br)cc3[nH]2)ccc1N1CCCCOC1=O.
What is the InChIKey of N-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(2-oxo-1,3-oxazepan-3-yl)benzamide?
The InChIKey is JYOJHWNDBILFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O4/c1-13-10-14(4-7-19(13)27-8-2-3-9-31-22(27)30)21(29)26-18(12-28)20-24-16-6-5-15(23)11-17(16)25-20/h4-7,10-11,18,28H,2-3,8-9,12H2,1H3,(H,24,25)(H,26,29).
What are the key properties of N-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(2-oxo-1,3-oxazepan-3-yl)benzamide?
N-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(2-oxo-1,3-oxazepan-3-yl)benzamide has a molecular weight of 487.35 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(2-oxo-1,3-oxazepan-3-yl)benzamide is sourced from PubChem (CID 72831283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).