2-bromo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide

C19H18BrN3O — CID 40704476

IUPAC2-bromo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)nc1n2CCCCC1)c1ccccc1Br
InChIInChI=1S/C19H18BrN3O/c20-15-7-4-3-6-14(15)19(24)21-13-9-10-17-16(12-13)22-18-8-2-1-5-11-23(17)18/h3-4,6-7,9-10,12H,1-2,5,8,11H2,(H,21,24)
InChIKeyZHNZBOTUMFSUOT-UHFFFAOYSA-N
MW384.28 g/mol
LogP4.78
Rot. Bonds2

About 2-bromo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide

2-bromo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide (PubChem CID 40704476) has the molecular formula C19H18BrN3O and a molecular weight of 384.28 g/mol. Its IUPAC name is 2-bromo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
PubChem CID40704476
Molecular FormulaC19H18BrN3O
Molecular Weight384.28 g/mol
Exact Mass383.06
IUPAC Name2-bromo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)nc1n2CCCCC1)c1ccccc1Br
InChIInChI=1S/C19H18BrN3O/c20-15-7-4-3-6-14(15)19(24)21-13-9-10-17-16(12-13)22-18-8-2-1-5-11-23(17)18/h3-4,6-7,9-10,12H,1-2,5,8,11H2,(H,21,24)
InChIKeyZHNZBOTUMFSUOT-UHFFFAOYSA-N
XLogP4.78
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylsulfonyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
CID 18083676
5-amino-2-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
CID 120639719
2-methylsulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
CID 17434505
4-pyrrolidin-1-ylsulfonyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
CID 16552567
2-(methylamino)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide;hydrochloride
CID 120703565
N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)piperidine-3-carboxamide;dihydrochloride
CID 119829247
2-(benzotriazol-1-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
CID 17452731
3-(2-methylpropyl)-4-oxo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)phthalazine-1-carboxamide
CID 112768071
N'-(2-bromobenzoyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide
CID 27672300
2-bromo-N-(2,3-dihydro-1H-inden-5-yl)benzamide
CID 2673412
(2S)-2-cyano-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[2.4]heptane-2-carboxamide
CID 129347182
(1R,2R,3S,4R)-3-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100842869

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide?
The IUPAC name of 2-bromo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide (CID 40704476) is 2-bromo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide.
What is the SMILES notation for 2-bromo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide?
The canonical SMILES for 2-bromo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide is O=C(Nc1ccc2c(c1)nc1n2CCCCC1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide?
The InChIKey is ZHNZBOTUMFSUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O/c20-15-7-4-3-6-14(15)19(24)21-13-9-10-17-16(12-13)22-18-8-2-1-5-11-23(17)18/h3-4,6-7,9-10,12H,1-2,5,8,11H2,(H,21,24).
What are the key properties of 2-bromo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide?
2-bromo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide has a molecular weight of 384.28 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide is sourced from PubChem (CID 40704476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).