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

C11H15N3O — CID 18679321

IUPAC1-(1-amino-2,3,4,5-tetrahydro-1,2-benzodiazepin-4-yl)ethanone
SMILESCC(=O)C1CNN(N)c2ccccc2C1
InChIInChI=1S/C11H15N3O/c1-8(15)10-6-9-4-2-3-5-11(9)14(12)13-7-10/h2-5,10,13H,6-7,12H2,1H3
InChIKeyHTCBEHMFQCWYLZ-UHFFFAOYSA-N
MW205.26 g/mol
LogP0.63
Rot. Bonds1

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

1-(1-amino-2,3,4,5-tetrahydro-1,2-benzodiazepin-4-yl)ethanone (PubChem CID 18679321) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is 1-(1-amino-2,3,4,5-tetrahydro-1,2-benzodiazepin-4-yl)ethanone.

Molecular Properties

Compound Name1-(1-amino-2,3,4,5-tetrahydro-1,2-benzodiazepin-4-yl)ethanone
PubChem CID18679321
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name1-(1-amino-2,3,4,5-tetrahydro-1,2-benzodiazepin-4-yl)ethanone
SMILESCC(=O)C1CNN(N)c2ccccc2C1
InChIInChI=1S/C11H15N3O/c1-8(15)10-6-9-4-2-3-5-11(9)14(12)13-7-10/h2-5,10,13H,6-7,12H2,1H3
InChIKeyHTCBEHMFQCWYLZ-UHFFFAOYSA-N
XLogP0.63
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-4-yl)ethanone
CID 22565439
1-[(3R)-1-benzyl-3,4-dihydro-2H-quinolin-3-yl]ethanone
CID 22882347
benzyl 3-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54108508
ethane;1-(1-methyl-2,3-dihydroindol-2-yl)ethanone
CID 145087569
1-(1-propyl-2,3-dihydroindol-2-yl)ethanone
CID 115106307
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771
1-[(2S,3R)-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139325809
1-[(2S)-2,3-dimethyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139325971
1-[(2S,3R)-2-hydroxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139325717
2-acetyl-2,3-dihydroindole-1-sulfonic acid
CID 70189483
1-sulfino-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 126480773
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] acetate
CID 9390506

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-2,3,4,5-tetrahydro-1,2-benzodiazepin-4-yl)ethanone?
The IUPAC name of 1-(1-amino-2,3,4,5-tetrahydro-1,2-benzodiazepin-4-yl)ethanone (CID 18679321) is 1-(1-amino-2,3,4,5-tetrahydro-1,2-benzodiazepin-4-yl)ethanone.
What is the SMILES notation for 1-(1-amino-2,3,4,5-tetrahydro-1,2-benzodiazepin-4-yl)ethanone?
The canonical SMILES for 1-(1-amino-2,3,4,5-tetrahydro-1,2-benzodiazepin-4-yl)ethanone is CC(=O)C1CNN(N)c2ccccc2C1.
What is the InChIKey of 1-(1-amino-2,3,4,5-tetrahydro-1,2-benzodiazepin-4-yl)ethanone?
The InChIKey is HTCBEHMFQCWYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c1-8(15)10-6-9-4-2-3-5-11(9)14(12)13-7-10/h2-5,10,13H,6-7,12H2,1H3.
What are the key properties of 1-(1-amino-2,3,4,5-tetrahydro-1,2-benzodiazepin-4-yl)ethanone?
1-(1-amino-2,3,4,5-tetrahydro-1,2-benzodiazepin-4-yl)ethanone has a molecular weight of 205.26 g/mol, XLogP of 0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-2,3,4,5-tetrahydro-1,2-benzodiazepin-4-yl)ethanone is sourced from PubChem (CID 18679321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).