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

C16H23N3O — CID 79151682

IUPACazepan-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
SMILESO=C(N1CCCCCC1)N1CCNCc2ccccc21
InChIInChI=1S/C16H23N3O/c20-16(18-10-5-1-2-6-11-18)19-12-9-17-13-14-7-3-4-8-15(14)19/h3-4,7-8,17H,1-2,5-6,9-13H2
InChIKeyAPWSZZABWQQFLX-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.59
Rot. Bonds

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

azepan-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (PubChem CID 79151682) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is azepan-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
PubChem CID79151682
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Nameazepan-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
SMILESO=C(N1CCCCCC1)N1CCNCc2ccccc21
InChIInChI=1S/C16H23N3O/c20-16(18-10-5-1-2-6-11-18)19-12-9-17-13-14-7-3-4-8-15(14)19/h3-4,7-8,17H,1-2,5-6,9-13H2
InChIKeyAPWSZZABWQQFLX-UHFFFAOYSA-N
XLogP2.59
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

piperidin-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 79155023
cycloheptyl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride
CID 119521255
2-cycloheptyl-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone;hydrochloride
CID 119521215
1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)but-2-yn-1-one
CID 107990256
piperidin-1-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 79156252
(4-methylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 63101076
1-(azetidin-1-yl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 63101653
N-ethyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 79163104
1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)hexan-1-one
CID 55178426
2-cyclopropyl-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
CID 81478559
3-methoxy-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
CID 55178045
N-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 63101168

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
The IUPAC name of azepan-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (CID 79151682) is azepan-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone.
What is the SMILES notation for azepan-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
The canonical SMILES for azepan-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone is O=C(N1CCCCCC1)N1CCNCc2ccccc21.
What is the InChIKey of azepan-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
The InChIKey is APWSZZABWQQFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c20-16(18-10-5-1-2-6-11-18)19-12-9-17-13-14-7-3-4-8-15(14)19/h3-4,7-8,17H,1-2,5-6,9-13H2.
What are the key properties of azepan-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
azepan-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone has a molecular weight of 273.38 g/mol, XLogP of 2.59, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone is sourced from PubChem (CID 79151682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).