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

C18H27ClN2O — CID 119521215

IUPAC2-cycloheptyl-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone;hydrochloride
SMILESCl.O=C(CC1CCCCCC1)N1CCNCc2ccccc21
InChIInChI=1S/C18H26N2O.ClH/c21-18(13-15-7-3-1-2-4-8-15)20-12-11-19-14-16-9-5-6-10-17(16)20;/h5-6,9-10,15,19H,1-4,7-8,11-14H2;1H
InChIKeyMSRLAWUIGALQMY-UHFFFAOYSA-N
MW322.88 g/mol
LogP3.91
Rot. Bonds2

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

2-cycloheptyl-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone;hydrochloride (PubChem CID 119521215) has the molecular formula C18H27ClN2O and a molecular weight of 322.88 g/mol. Its IUPAC name is 2-cycloheptyl-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-cycloheptyl-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone;hydrochloride
PubChem CID119521215
Molecular FormulaC18H27ClN2O
Molecular Weight322.88 g/mol
Exact Mass322.18
IUPAC Name2-cycloheptyl-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone;hydrochloride
SMILESCl.O=C(CC1CCCCCC1)N1CCNCc2ccccc21
InChIInChI=1S/C18H26N2O.ClH/c21-18(13-15-7-3-1-2-4-8-15)20-12-11-19-14-16-9-5-6-10-17(16)20;/h5-6,9-10,15,19H,1-4,7-8,11-14H2;1H
InChIKeyMSRLAWUIGALQMY-UHFFFAOYSA-N
XLogP3.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-2-(thian-4-yl)ethanone
CID 83136373
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
2-cyclohexyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 107388600
1-(3,4-dihydro-2H-quinolin-1-yl)-2-piperidin-3-ylethanone
CID 62690706
2-(1-methoxycyclobutyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 103557265
3-(oxolan-2-yl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride
CID 119521161
piperidin-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 79155023
azepan-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 79151682
1-(2-cyclopentylacetyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336606
3-methoxy-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
CID 55178045
1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)hexan-1-one
CID 55178426

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-cycloheptyl-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone;hydrochloride (CID 119521215) is 2-cycloheptyl-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-cycloheptyl-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-cycloheptyl-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone;hydrochloride is Cl.O=C(CC1CCCCCC1)N1CCNCc2ccccc21.
What is the InChIKey of 2-cycloheptyl-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone;hydrochloride?
The InChIKey is MSRLAWUIGALQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O.ClH/c21-18(13-15-7-3-1-2-4-8-15)20-12-11-19-14-16-9-5-6-10-17(16)20;/h5-6,9-10,15,19H,1-4,7-8,11-14H2;1H.
What are the key properties of 2-cycloheptyl-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone;hydrochloride?
2-cycloheptyl-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone;hydrochloride has a molecular weight of 322.88 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 119521215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).