1-(8-bromo-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone

C12H15BrN2O — CID 84643146

IUPAC1-(8-bromo-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
SMILESCC(=O)N1CCCNc2cc(Br)cc(C)c21
InChIInChI=1S/C12H15BrN2O/c1-8-6-10(13)7-11-12(8)15(9(2)16)5-3-4-14-11/h6-7,14H,3-5H2,1-2H3
InChIKeyITYLAFNVRMJNLB-UHFFFAOYSA-N
MW283.17 g/mol
LogP2.93
Rot. Bonds

About 1-(8-bromo-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone

1-(8-bromo-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone (PubChem CID 84643146) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 1-(8-bromo-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone.

Molecular Properties

Compound Name1-(8-bromo-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
PubChem CID84643146
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name1-(8-bromo-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
SMILESCC(=O)N1CCCNc2cc(Br)cc(C)c21
InChIInChI=1S/C12H15BrN2O/c1-8-6-10(13)7-11-12(8)15(9(2)16)5-3-4-14-11/h6-7,14H,3-5H2,1-2H3
InChIKeyITYLAFNVRMJNLB-UHFFFAOYSA-N
XLogP2.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(8-bromo-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone?
The IUPAC name of 1-(8-bromo-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone (CID 84643146) is 1-(8-bromo-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone.
What is the SMILES notation for 1-(8-bromo-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone?
The canonical SMILES for 1-(8-bromo-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone is CC(=O)N1CCCNc2cc(Br)cc(C)c21.
What is the InChIKey of 1-(8-bromo-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone?
The InChIKey is ITYLAFNVRMJNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-8-6-10(13)7-11-12(8)15(9(2)16)5-3-4-14-11/h6-7,14H,3-5H2,1-2H3.
What are the key properties of 1-(8-bromo-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone?
1-(8-bromo-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone has a molecular weight of 283.17 g/mol, XLogP of 2.93, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-bromo-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone is sourced from PubChem (CID 84643146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).