2-amino-1-(8-bromo-5,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone

C13H18BrN3O — CID 84645427

IUPAC2-amino-1-(8-bromo-5,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone
SMILESCc1cc(Br)cc2c1N(C)CCCN2C(=O)CN
InChIInChI=1S/C13H18BrN3O/c1-9-6-10(14)7-11-13(9)16(2)4-3-5-17(11)12(18)8-15/h6-7H,3-5,8,15H2,1-2H3
InChIKeyRVBWKXRGXCYMNX-UHFFFAOYSA-N
MW312.21 g/mol
LogP1.89
Rot. Bonds1

About 2-amino-1-(8-bromo-5,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone

2-amino-1-(8-bromo-5,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone (PubChem CID 84645427) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-amino-1-(8-bromo-5,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-(8-bromo-5,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone
PubChem CID84645427
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name2-amino-1-(8-bromo-5,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone
SMILESCc1cc(Br)cc2c1N(C)CCCN2C(=O)CN
InChIInChI=1S/C13H18BrN3O/c1-9-6-10(14)7-11-13(9)16(2)4-3-5-17(11)12(18)8-15/h6-7H,3-5,8,15H2,1-2H3
InChIKeyRVBWKXRGXCYMNX-UHFFFAOYSA-N
XLogP1.89
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-amino-1-(8-bromo-5,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone with MolForge

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Related Compounds

2-amino-1-(5,7-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone
CID 84627523
1-(2-aminoacetyl)-5-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7-carboxylic acid
CID 84639195
3-(8-bromo-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-amine
CID 84645439
1-(2-aminoacetyl)-7-bromo-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one
CID 84645410
2-amino-1-(6-methyl-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 131036223
2-amino-1-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)ethanone
CID 119899727
1-(8-bromo-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 84643146
2-amino-1-(7-bromo-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 84643661
1-(6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-cyclopentylsulfonylpropan-1-one
CID 86887076
2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)ethanone
CID 103796139
1-(2-aminoacetyl)pyrrolidin-2-one
CID 55208573
2-amino-1-(7-methoxy-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone
CID 84628159

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(8-bromo-5,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone?
The IUPAC name of 2-amino-1-(8-bromo-5,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone (CID 84645427) is 2-amino-1-(8-bromo-5,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone.
What is the SMILES notation for 2-amino-1-(8-bromo-5,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone?
The canonical SMILES for 2-amino-1-(8-bromo-5,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone is Cc1cc(Br)cc2c1N(C)CCCN2C(=O)CN.
What is the InChIKey of 2-amino-1-(8-bromo-5,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone?
The InChIKey is RVBWKXRGXCYMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-9-6-10(14)7-11-13(9)16(2)4-3-5-17(11)12(18)8-15/h6-7H,3-5,8,15H2,1-2H3.
What are the key properties of 2-amino-1-(8-bromo-5,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone?
2-amino-1-(8-bromo-5,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone has a molecular weight of 312.21 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(8-bromo-5,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone is sourced from PubChem (CID 84645427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).