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

C11H14N2O — CID 12858798

IUPAC1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
SMILESCC(=O)N1CCCNc2ccccc21
InChIInChI=1S/C11H14N2O/c1-9(14)13-8-4-7-12-10-5-2-3-6-11(10)13/h2-3,5-6,12H,4,7-8H2,1H3
InChIKeyPSYPXVHYTTYORG-UHFFFAOYSA-N
MW190.25 g/mol
LogP1.86
Rot. Bonds

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

1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone (PubChem CID 12858798) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone.

Molecular Properties

Compound Name1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
PubChem CID12858798
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
SMILESCC(=O)N1CCCNc2ccccc21
InChIInChI=1S/C11H14N2O/c1-9(14)13-8-4-7-12-10-5-2-3-6-11(10)13/h2-3,5-6,12H,4,7-8H2,1H3
InChIKeyPSYPXVHYTTYORG-UHFFFAOYSA-N
XLogP1.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

piperidin-1-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 79156252
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)prop-2-yn-1-one
CID 115311260
cyclopropyl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64851401
4-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentan-1-one
CID 64851404
2-methylsulfonyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one
CID 104517918
1-(1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-5-yl)ethanone
CID 82403408
1-(6-methyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone
CID 82396564
1-(2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-1-yl)ethanone
CID 82403406
(4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311188
(2-methylfuran-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64852371
(2,3-dimethylphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64851593
1-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)ethanone
CID 82395402

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone?
The IUPAC name of 1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone (CID 12858798) is 1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone.
What is the SMILES notation for 1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone?
The canonical SMILES for 1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone is CC(=O)N1CCCNc2ccccc21.
What is the InChIKey of 1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone?
The InChIKey is PSYPXVHYTTYORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c1-9(14)13-8-4-7-12-10-5-2-3-6-11(10)13/h2-3,5-6,12H,4,7-8H2,1H3.
What are the key properties of 1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone?
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone has a molecular weight of 190.25 g/mol, XLogP of 1.86, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone is sourced from PubChem (CID 12858798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).