1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)prop-2-yn-1-one

C12H12N2O — CID 115311260

IUPAC1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)prop-2-yn-1-one
SMILESC#CC(=O)N1CCCNc2ccccc21
InChIInChI=1S/C12H12N2O/c1-2-12(15)14-9-5-8-13-10-6-3-4-7-11(10)14/h1,3-4,6-7,13H,5,8-9H2
InChIKeyMVKCCTAKRYXKRJ-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.47
Rot. Bonds

About 1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)prop-2-yn-1-one

1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)prop-2-yn-1-one (PubChem CID 115311260) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)prop-2-yn-1-one
PubChem CID115311260
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)prop-2-yn-1-one
SMILESC#CC(=O)N1CCCNc2ccccc21
InChIInChI=1S/C12H12N2O/c1-2-12(15)14-9-5-8-13-10-6-3-4-7-11(10)14/h1,3-4,6-7,13H,5,8-9H2
InChIKeyMVKCCTAKRYXKRJ-UHFFFAOYSA-N
XLogP1.47
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 12858798
piperidin-1-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 79156252
cyclopropyl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64851401
(4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311188
1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(thiolan-3-yl)methanone
CID 115311242
pyridazin-4-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 104671715
oxolan-3-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64851976
(2-chloro-6-fluorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311204
2-methylsulfonyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one
CID 104517918
4-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentan-1-one
CID 64851404
(2-methylfuran-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64852371
2-(4-bromophenyl)-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 115311228

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)prop-2-yn-1-one?
The IUPAC name of 1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)prop-2-yn-1-one (CID 115311260) is 1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)prop-2-yn-1-one.
What is the SMILES notation for 1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)prop-2-yn-1-one?
The canonical SMILES for 1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)prop-2-yn-1-one is C#CC(=O)N1CCCNc2ccccc21.
What is the InChIKey of 1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)prop-2-yn-1-one?
The InChIKey is MVKCCTAKRYXKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-2-12(15)14-9-5-8-13-10-6-3-4-7-11(10)14/h1,3-4,6-7,13H,5,8-9H2.
What are the key properties of 1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)prop-2-yn-1-one?
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)prop-2-yn-1-one has a molecular weight of 200.24 g/mol, XLogP of 1.47, 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)prop-2-yn-1-one is sourced from PubChem (CID 115311260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).