1-(2-aminoacetyl)-7-bromo-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one

C12H14BrN3O2 — CID 84645410

IUPAC1-(2-aminoacetyl)-7-bromo-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCN1C(=O)CCN(C(=O)CN)c2ccc(Br)cc21
InChIInChI=1S/C12H14BrN3O2/c1-15-10-6-8(13)2-3-9(10)16(12(18)7-14)5-4-11(15)17/h2-3,6H,4-5,7,14H2,1H3
InChIKeyQXVOTZVWGUWQFK-UHFFFAOYSA-N
MW312.17 g/mol
LogP1.11
Rot. Bonds1

About 1-(2-aminoacetyl)-7-bromo-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one

1-(2-aminoacetyl)-7-bromo-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one (PubChem CID 84645410) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 1-(2-aminoacetyl)-7-bromo-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name1-(2-aminoacetyl)-7-bromo-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one
PubChem CID84645410
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name1-(2-aminoacetyl)-7-bromo-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCN1C(=O)CCN(C(=O)CN)c2ccc(Br)cc21
InChIInChI=1S/C12H14BrN3O2/c1-15-10-6-8(13)2-3-9(10)16(12(18)7-14)5-4-11(15)17/h2-3,6H,4-5,7,14H2,1H3
InChIKeyQXVOTZVWGUWQFK-UHFFFAOYSA-N
XLogP1.11
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoacetyl)-7-bromo-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one?
The IUPAC name of 1-(2-aminoacetyl)-7-bromo-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one (CID 84645410) is 1-(2-aminoacetyl)-7-bromo-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 1-(2-aminoacetyl)-7-bromo-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 1-(2-aminoacetyl)-7-bromo-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one is CN1C(=O)CCN(C(=O)CN)c2ccc(Br)cc21.
What is the InChIKey of 1-(2-aminoacetyl)-7-bromo-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one?
The InChIKey is QXVOTZVWGUWQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-15-10-6-8(13)2-3-9(10)16(12(18)7-14)5-4-11(15)17/h2-3,6H,4-5,7,14H2,1H3.
What are the key properties of 1-(2-aminoacetyl)-7-bromo-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one?
1-(2-aminoacetyl)-7-bromo-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one has a molecular weight of 312.17 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoacetyl)-7-bromo-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 84645410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).