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

C14H19N3O — CID 63101653

IUPAC1-(azetidin-1-yl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
SMILESO=C(CN1CCNCc2ccccc21)N1CCC1
InChIInChI=1S/C14H19N3O/c18-14(16-7-3-8-16)11-17-9-6-15-10-12-4-1-2-5-13(12)17/h1-2,4-5,15H,3,6-11H2
InChIKeyRDQQSWOYDAQMKZ-UHFFFAOYSA-N
MW245.33 g/mol
LogP0.83
Rot. Bonds2

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

1-(azetidin-1-yl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone (PubChem CID 63101653) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
PubChem CID63101653
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name1-(azetidin-1-yl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
SMILESO=C(CN1CCNCc2ccccc21)N1CCC1
InChIInChI=1S/C14H19N3O/c18-14(16-7-3-8-16)11-17-9-6-15-10-12-4-1-2-5-13(12)17/h1-2,4-5,15H,3,6-11H2
InChIKeyRDQQSWOYDAQMKZ-UHFFFAOYSA-N
XLogP0.83
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-diazepan-1-yl)-2-(2,3-dihydroindol-1-yl)ethanone;dihydrochloride
CID 119417200
1-(azetidin-1-yl)-2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 107389144
N,N-bis(2-methylpropyl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetamide
CID 119920998
N,N-bis(2-methylpropyl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetamide;hydrochloride
CID 119920997
2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanol;dihydrochloride
CID 22238015
1-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101229
azepan-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 79151682
piperidin-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 79155023
2,2-dimethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanoic acid
CID 79621763
1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)butan-2-ol
CID 63100698
N,N-dimethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanamide
CID 63101352
N-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]acetamide
CID 63101501

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone?
The IUPAC name of 1-(azetidin-1-yl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone (CID 63101653) is 1-(azetidin-1-yl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone.
What is the SMILES notation for 1-(azetidin-1-yl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone?
The canonical SMILES for 1-(azetidin-1-yl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone is O=C(CN1CCNCc2ccccc21)N1CCC1.
What is the InChIKey of 1-(azetidin-1-yl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone?
The InChIKey is RDQQSWOYDAQMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c18-14(16-7-3-8-16)11-17-9-6-15-10-12-4-1-2-5-13(12)17/h1-2,4-5,15H,3,6-11H2.
What are the key properties of 1-(azetidin-1-yl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone?
1-(azetidin-1-yl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone has a molecular weight of 245.33 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone is sourced from PubChem (CID 63101653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).