1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-5-benzyl-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one;hydrochloride

C21H24ClN5O2 — CID 120752375

IUPAC1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-5-benzyl-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one;hydrochloride
SMILESCC1CN(Cc2noc(CN)n2)c2ccccc2N(Cc2ccccc2)C1=O.Cl
InChIInChI=1S/C21H23N5O2.ClH/c1-15-12-25(14-19-23-20(11-22)28-24-19)17-9-5-6-10-18(17)26(21(15)27)13-16-7-3-2-4-8-16;/h2-10,15H,11-14,22H2,1H3;1H
InChIKeyKDEUMTVTGZHVDX-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.14
Rot. Bonds5

About 1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-5-benzyl-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one;hydrochloride

1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-5-benzyl-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one;hydrochloride (PubChem CID 120752375) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is 1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-5-benzyl-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one;hydrochloride.

Molecular Properties

Compound Name1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-5-benzyl-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one;hydrochloride
PubChem CID120752375
Molecular FormulaC21H24ClN5O2
Molecular Weight413.91 g/mol
Exact Mass413.16
IUPAC Name1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-5-benzyl-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one;hydrochloride
SMILESCC1CN(Cc2noc(CN)n2)c2ccccc2N(Cc2ccccc2)C1=O.Cl
InChIInChI=1S/C21H23N5O2.ClH/c1-15-12-25(14-19-23-20(11-22)28-24-19)17-9-5-6-10-18(17)26(21(15)27)13-16-7-3-2-4-8-16;/h2-10,15H,11-14,22H2,1H3;1H
InChIKeyKDEUMTVTGZHVDX-UHFFFAOYSA-N
XLogP3.14
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[[4-(2,2,2-trifluoroethyl)-2,3-dihydroquinoxalin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
CID 120753031
[3-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752190
(3S)-1-benzyl-3-methyl-3,4-dihydroquinolin-2-one
CID 71351349
3-methyl-5-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 126786239
2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-benzyl-N-methylethanamine;dihydrochloride
CID 120752845
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-benzyl-N,2-dimethylpiperidin-4-amine
CID 120752901
[3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
CID 120752473
[3-[(4-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752482
5-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 126779291
3-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]-1-phenylpyrrolidin-2-one;hydrochloride
CID 120751794
[3-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120752102
[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 75356713

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-5-benzyl-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one;hydrochloride?
The IUPAC name of 1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-5-benzyl-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one;hydrochloride (CID 120752375) is 1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-5-benzyl-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one;hydrochloride.
What is the SMILES notation for 1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-5-benzyl-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one;hydrochloride?
The canonical SMILES for 1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-5-benzyl-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one;hydrochloride is CC1CN(Cc2noc(CN)n2)c2ccccc2N(Cc2ccccc2)C1=O.Cl.
What is the InChIKey of 1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-5-benzyl-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one;hydrochloride?
The InChIKey is KDEUMTVTGZHVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2.ClH/c1-15-12-25(14-19-23-20(11-22)28-24-19)17-9-5-6-10-18(17)26(21(15)27)13-16-7-3-2-4-8-16;/h2-10,15H,11-14,22H2,1H3;1H.
What are the key properties of 1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-5-benzyl-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one;hydrochloride?
1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-5-benzyl-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one;hydrochloride has a molecular weight of 413.91 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-5-benzyl-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one;hydrochloride is sourced from PubChem (CID 120752375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).