7-bromo-5-(3,4,5,6-tetradeuterio-2-pyridinyl)-1,3-dihydro-1,4-benzodiazepin-2-one

C14H10BrN3O — CID 46780886

IUPAC7-bromo-5-(3,4,5,6-tetradeuterio-2-pyridinyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILES[2H]c1nc(C2=NCC(=O)Nc3ccc(Br)cc32)c([2H])c([2H])c1[2H]
InChIInChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)/i1D,2D,3D,6D
InChIKeyVMIYHDSEFNYJSL-VTBMLFEUSA-N
MW320.18 g/mol
LogP2.63
Rot. Bonds1

About 7-bromo-5-(3,4,5,6-tetradeuterio-2-pyridinyl)-1,3-dihydro-1,4-benzodiazepin-2-one

7-bromo-5-(3,4,5,6-tetradeuterio-2-pyridinyl)-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 46780886) has the molecular formula C14H10BrN3O and a molecular weight of 320.18 g/mol. Its IUPAC name is 7-bromo-5-(3,4,5,6-tetradeuterio-2-pyridinyl)-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-5-(3,4,5,6-tetradeuterio-2-pyridinyl)-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID46780886
Molecular FormulaC14H10BrN3O
Molecular Weight320.18 g/mol
Exact Mass319.03
IUPAC Name7-bromo-5-(3,4,5,6-tetradeuterio-2-pyridinyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILES[2H]c1nc(C2=NCC(=O)Nc3ccc(Br)cc32)c([2H])c([2H])c1[2H]
InChIInChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)/i1D,2D,3D,6D
InChIKeyVMIYHDSEFNYJSL-VTBMLFEUSA-N
XLogP2.63
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(3,4,5,6-tetradeuterio-2-pyridinyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-5-(3,4,5,6-tetradeuterio-2-pyridinyl)-1,3-dihydro-1,4-benzodiazepin-2-one (CID 46780886) is 7-bromo-5-(3,4,5,6-tetradeuterio-2-pyridinyl)-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-5-(3,4,5,6-tetradeuterio-2-pyridinyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-5-(3,4,5,6-tetradeuterio-2-pyridinyl)-1,3-dihydro-1,4-benzodiazepin-2-one is [2H]c1nc(C2=NCC(=O)Nc3ccc(Br)cc32)c([2H])c([2H])c1[2H].
What is the InChIKey of 7-bromo-5-(3,4,5,6-tetradeuterio-2-pyridinyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is VMIYHDSEFNYJSL-VTBMLFEUSA-N. The full InChI is InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)/i1D,2D,3D,6D.
What are the key properties of 7-bromo-5-(3,4,5,6-tetradeuterio-2-pyridinyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
7-bromo-5-(3,4,5,6-tetradeuterio-2-pyridinyl)-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 320.18 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(3,4,5,6-tetradeuterio-2-pyridinyl)-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 46780886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).