1-(1-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)ethanone

C12H16N2O — CID 83832569

IUPAC1-(1-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)NCCCN2C
InChIInChI=1S/C12H16N2O/c1-9(15)10-4-5-12-11(8-10)13-6-3-7-14(12)2/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyMTGURILELPHLHR-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.14
Rot. Bonds1

About 1-(1-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)ethanone

1-(1-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)ethanone (PubChem CID 83832569) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-(1-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)ethanone.

Molecular Properties

Compound Name1-(1-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)ethanone
PubChem CID83832569
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name1-(1-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)NCCCN2C
InChIInChI=1S/C12H16N2O/c1-9(15)10-4-5-12-11(8-10)13-6-3-7-14(12)2/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyMTGURILELPHLHR-UHFFFAOYSA-N
XLogP2.14
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-7-carboxylic acid
CID 83820018
ethane;1-(1-methyl-2,3-dihydroindol-5-yl)ethanone
CID 91428758
4-(4-acetyl-2-bromophenyl)-1,4-diazepan-2-one
CID 65361012
1-(3-oxobutyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid
CID 117031268
7-fluoro-4-methyl-2,3-dihydro-1H-quinoxaline
CID 11961604
1-(2,3-dihydro-1H-indol-5-yl)ethanone
CID 170999934
3,4-dihydro-2H-quinoxaline-1,6-dicarboxylic acid
CID 91566156
7-bromo-8-fluoro-5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 83825733
1-[3-chloro-4-(4-methyl-2,3-dihydroquinoxalin-1-yl)phenyl]ethanone
CID 63778379
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 12858798
1-[4-[(1-methyl-2,3-dihydroindol-5-yl)amino]phenyl]ethanone
CID 82536649
4-(2,3-dihydro-1H-indole-6-carbonyl)-1-methyl-1,4-diazepan-2-one
CID 102888861

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)ethanone?
The IUPAC name of 1-(1-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)ethanone (CID 83832569) is 1-(1-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)ethanone.
What is the SMILES notation for 1-(1-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)ethanone?
The canonical SMILES for 1-(1-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)ethanone is CC(=O)c1ccc2c(c1)NCCCN2C.
What is the InChIKey of 1-(1-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)ethanone?
The InChIKey is MTGURILELPHLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-9(15)10-4-5-12-11(8-10)13-6-3-7-14(12)2/h4-5,8,13H,3,6-7H2,1-2H3.
What are the key properties of 1-(1-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)ethanone?
1-(1-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)ethanone has a molecular weight of 204.27 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)ethanone is sourced from PubChem (CID 83832569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).