cycloheptyl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride

C17H25ClN2O — CID 119521255

IUPACcycloheptyl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride
SMILESCl.O=C(C1CCCCCC1)N1CCNCc2ccccc21
InChIInChI=1S/C17H24N2O.ClH/c20-17(14-7-3-1-2-4-8-14)19-12-11-18-13-15-9-5-6-10-16(15)19;/h5-6,9-10,14,18H,1-4,7-8,11-13H2;1H
InChIKeyLWTNNQUAFZRWPH-UHFFFAOYSA-N
MW308.85 g/mol
LogP3.52
Rot. Bonds1

About cycloheptyl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride

cycloheptyl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride (PubChem CID 119521255) has the molecular formula C17H25ClN2O and a molecular weight of 308.85 g/mol. Its IUPAC name is cycloheptyl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Namecycloheptyl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride
PubChem CID119521255
Molecular FormulaC17H25ClN2O
Molecular Weight308.85 g/mol
Exact Mass308.17
IUPAC Namecycloheptyl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride
SMILESCl.O=C(C1CCCCCC1)N1CCNCc2ccccc21
InChIInChI=1S/C17H24N2O.ClH/c20-17(14-7-3-1-2-4-8-14)19-12-11-18-13-15-9-5-6-10-16(15)19;/h5-6,9-10,14,18H,1-4,7-8,11-13H2;1H
InChIKeyLWTNNQUAFZRWPH-UHFFFAOYSA-N
XLogP3.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-cycloheptyl-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone;hydrochloride
CID 119521215
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
2,3-dihydro-1-benzofuran-2-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride
CID 119521227
cyclopropyl(1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-4-yl)methanone
CID 73388469
2-[(1R,2R)-2-aminocyclohexyl]-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 167990196
1,4-dioxan-2-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride
CID 119260475
2-cyclopropyl-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
CID 81478559
cyclohexyl-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 104537371
3-(oxolan-2-yl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride
CID 119521161
1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)but-2-yn-1-one
CID 107990256
N-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 63101168

Frequently Asked Questions

What is the IUPAC name of cycloheptyl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride?
The IUPAC name of cycloheptyl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride (CID 119521255) is cycloheptyl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride.
What is the SMILES notation for cycloheptyl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride?
The canonical SMILES for cycloheptyl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride is Cl.O=C(C1CCCCCC1)N1CCNCc2ccccc21.
What is the InChIKey of cycloheptyl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride?
The InChIKey is LWTNNQUAFZRWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O.ClH/c20-17(14-7-3-1-2-4-8-14)19-12-11-18-13-15-9-5-6-10-16(15)19;/h5-6,9-10,14,18H,1-4,7-8,11-13H2;1H.
What are the key properties of cycloheptyl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride?
cycloheptyl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride has a molecular weight of 308.85 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119521255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).