3-(oxolan-2-yl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride

C16H23ClN2O2 — CID 119521161

IUPAC3-(oxolan-2-yl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride
SMILESCl.O=C(CCC1CCCO1)N1CCNCc2ccccc21
InChIInChI=1S/C16H22N2O2.ClH/c19-16(8-7-14-5-3-11-20-14)18-10-9-17-12-13-4-1-2-6-15(13)18;/h1-2,4,6,14,17H,3,5,7-12H2;1H
InChIKeyCTYMFVBPZAHNDO-UHFFFAOYSA-N
MW310.82 g/mol
LogP2.50
Rot. Bonds3

About 3-(oxolan-2-yl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride

3-(oxolan-2-yl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride (PubChem CID 119521161) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is 3-(oxolan-2-yl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(oxolan-2-yl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride
PubChem CID119521161
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name3-(oxolan-2-yl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride
SMILESCl.O=C(CCC1CCCO1)N1CCNCc2ccccc21
InChIInChI=1S/C16H22N2O2.ClH/c19-16(8-7-14-5-3-11-20-14)18-10-9-17-12-13-4-1-2-6-15(13)18;/h1-2,4,6,14,17H,3,5,7-12H2;1H
InChIKeyCTYMFVBPZAHNDO-UHFFFAOYSA-N
XLogP2.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(oxolan-2-yl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride with MolForge

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Related Compounds

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)hexan-1-one
CID 55178426
3-methoxy-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
CID 55178045
3-(2-methylphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
CID 119521252
2-[(1R,2R)-2-aminocyclohexyl]-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 167990196
cycloheptyl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride
CID 119521255
1-[3-(oxolan-2-yl)propanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 43172331
1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-2-(thian-4-yl)ethanone
CID 83136373
1-[3-(oxolan-2-yl)propyl]-4,5-dihydro-3H-1,4-benzodiazepin-2-one
CID 65362289
1,4-dioxan-2-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride
CID 119260475
1-(5-amino-2,3-dihydroindol-1-yl)-3-(oxan-2-yl)propan-1-one
CID 63952299
3-(4-methoxyphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride
CID 119521224

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-yl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride?
The IUPAC name of 3-(oxolan-2-yl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride (CID 119521161) is 3-(oxolan-2-yl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-(oxolan-2-yl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for 3-(oxolan-2-yl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride is Cl.O=C(CCC1CCCO1)N1CCNCc2ccccc21.
What is the InChIKey of 3-(oxolan-2-yl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride?
The InChIKey is CTYMFVBPZAHNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2.ClH/c19-16(8-7-14-5-3-11-20-14)18-10-9-17-12-13-4-1-2-6-15(13)18;/h1-2,4,6,14,17H,3,5,7-12H2;1H.
What are the key properties of 3-(oxolan-2-yl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride?
3-(oxolan-2-yl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride has a molecular weight of 310.82 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-yl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 119521161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).