2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;hydrochloride

C20H30ClN3O — CID 119738106

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;hydrochloride
SMILESCC1CN(C)c2ccccc2N(C(=O)CC2CC3CCC(C2)N3)C1.Cl
InChIInChI=1S/C20H29N3O.ClH/c1-14-12-22(2)18-5-3-4-6-19(18)23(13-14)20(24)11-15-9-16-7-8-17(10-15)21-16;/h3-6,14-17,21H,7-13H2,1-2H3;1H
InChIKeyWBPLBDNSALTZGM-UHFFFAOYSA-N
MW363.93 g/mol
LogP3.45
Rot. Bonds2

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;hydrochloride

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;hydrochloride (PubChem CID 119738106) has the molecular formula C20H30ClN3O and a molecular weight of 363.93 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;hydrochloride
PubChem CID119738106
Molecular FormulaC20H30ClN3O
Molecular Weight363.93 g/mol
Exact Mass363.21
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;hydrochloride
SMILESCC1CN(C)c2ccccc2N(C(=O)CC2CC3CCC(C2)N3)C1.Cl
InChIInChI=1S/C20H29N3O.ClH/c1-14-12-22(2)18-5-3-4-6-19(18)23(13-14)20(24)11-15-9-16-7-8-17(10-15)21-16;/h3-6,14-17,21H,7-13H2,1-2H3;1H
InChIKeyWBPLBDNSALTZGM-UHFFFAOYSA-N
XLogP3.45
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.93
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone
CID 119738117
1-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-ethoxypropan-1-one
CID 96509929
1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-piperidin-4-ylbutan-1-one
CID 119738115
[(1R,3R)-3-aminocyclopentyl]-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone
CID 124689502
(3-aminocyclohexyl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone
CID 119738099
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 119804230
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(2,4-dimethylpiperazin-1-yl)ethanone
CID 103814616
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethanone;hydrochloride
CID 119768932
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 119826574
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-methylpiperidin-1-yl)ethanone
CID 79607325
1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-(1,3-thiazol-4-yl)propan-1-one
CID 71873436
1-[2-[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-hydroxy-6-methylpyridin-2-one
CID 124574353

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;hydrochloride?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;hydrochloride (CID 119738106) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;hydrochloride?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;hydrochloride is CC1CN(C)c2ccccc2N(C(=O)CC2CC3CCC(C2)N3)C1.Cl.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;hydrochloride?
The InChIKey is WBPLBDNSALTZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O.ClH/c1-14-12-22(2)18-5-3-4-6-19(18)23(13-14)20(24)11-15-9-16-7-8-17(10-15)21-16;/h3-6,14-17,21H,7-13H2,1-2H3;1H.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;hydrochloride?
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;hydrochloride has a molecular weight of 363.93 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;hydrochloride is sourced from PubChem (CID 119738106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).