2-(4-bromophenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone

C17H17BrN2O — CID 115311228

IUPAC2-(4-bromophenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
SMILESO=C(Cc1ccc(Br)cc1)N1CCCNc2ccccc21
InChIInChI=1S/C17H17BrN2O/c18-14-8-6-13(7-9-14)12-17(21)20-11-3-10-19-15-4-1-2-5-16(15)20/h1-2,4-9,19H,3,10-12H2
InChIKeyKZYAMLVENPPMCF-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.84
Rot. Bonds2

About 2-(4-bromophenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone

2-(4-bromophenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone (PubChem CID 115311228) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
PubChem CID115311228
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name2-(4-bromophenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
SMILESO=C(Cc1ccc(Br)cc1)N1CCCNc2ccccc21
InChIInChI=1S/C17H17BrN2O/c18-14-8-6-13(7-9-14)12-17(21)20-11-3-10-19-15-4-1-2-5-16(15)20/h1-2,4-9,19H,3,10-12H2
InChIKeyKZYAMLVENPPMCF-UHFFFAOYSA-N
XLogP3.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311188
2-(3-hydroxyphenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 64851980
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 12858798
4-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentan-1-one
CID 64851404
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)prop-2-yn-1-one
CID 115311260
piperidin-1-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 79156252
cyclopropyl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64851401
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)-2-(tetrazol-1-yl)ethanone
CID 64851786
(3-bromo-5-chlorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 107940166
3-(furan-2-yl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one
CID 64850807
(2,5-dibromothiophen-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 107963722
6-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-1,6-benzodiazocine
CID 117015772

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone?
The IUPAC name of 2-(4-bromophenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone (CID 115311228) is 2-(4-bromophenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone.
What is the SMILES notation for 2-(4-bromophenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone?
The canonical SMILES for 2-(4-bromophenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone is O=C(Cc1ccc(Br)cc1)N1CCCNc2ccccc21.
What is the InChIKey of 2-(4-bromophenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone?
The InChIKey is KZYAMLVENPPMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c18-14-8-6-13(7-9-14)12-17(21)20-11-3-10-19-15-4-1-2-5-16(15)20/h1-2,4-9,19H,3,10-12H2.
What are the key properties of 2-(4-bromophenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone?
2-(4-bromophenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone has a molecular weight of 345.24 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone is sourced from PubChem (CID 115311228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).