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

C12H16N2O — CID 82396564

IUPAC1-(6-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone
SMILESCC(=O)N1CCCNc2c(C)cccc21
InChIInChI=1S/C12H16N2O/c1-9-5-3-6-11-12(9)13-7-4-8-14(11)10(2)15/h3,5-6,13H,4,7-8H2,1-2H3
InChIKeyUOYNZCRQVOSSBC-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.16
Rot. Bonds

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

1-(6-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone (PubChem CID 82396564) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-(6-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone.

Molecular Properties

Compound Name1-(6-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone
PubChem CID82396564
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name1-(6-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone
SMILESCC(=O)N1CCCNc2c(C)cccc21
InChIInChI=1S/C12H16N2O/c1-9-5-3-6-11-12(9)13-7-4-8-14(11)10(2)15/h3,5-6,13H,4,7-8H2,1-2H3
InChIKeyUOYNZCRQVOSSBC-UHFFFAOYSA-N
XLogP2.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone
CID 82395402
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 12858798
1-(2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-1-yl)ethanone
CID 82403406
tert-butyl 5-methyl-3,4-dihydro-2H-quinoxaline-1-carboxylate
CID 84633187
(2,3-dimethylphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64851593
1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 84623033
1-[5-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 82506712
1-(1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-5-yl)ethanone
CID 82403408
1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;ethane
CID 143423489
1-(8-bromo-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 84643146
1-(4-hydroxy-2,3-dihydroindol-1-yl)ethanone
CID 19598465
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone?
The IUPAC name of 1-(6-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone (CID 82396564) is 1-(6-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone.
What is the SMILES notation for 1-(6-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone?
The canonical SMILES for 1-(6-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone is CC(=O)N1CCCNc2c(C)cccc21.
What is the InChIKey of 1-(6-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone?
The InChIKey is UOYNZCRQVOSSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-9-5-3-6-11-12(9)13-7-4-8-14(11)10(2)15/h3,5-6,13H,4,7-8H2,1-2H3.
What are the key properties of 1-(6-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone?
1-(6-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone has a molecular weight of 204.27 g/mol, XLogP of 2.16, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone is sourced from PubChem (CID 82396564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).