3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-[(1-ethyl-2H-pyridin-6-yl)methyl]propanamide

C21H22N6O3 — CID 18697849

IUPAC3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-[(1-ethyl-2H-pyridin-6-yl)methyl]propanamide
SMILESCCN1CC=CC=C1CNC(=O)CCc1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1
InChIInChI=1S/C21H22N6O3/c1-2-27-10-4-3-5-14(27)12-22-17(28)9-7-13-6-8-15-16(11-13)23-21(30)19-18(20(15)29)24-26-25-19/h3-6,8,11H,2,7,9-10,12H2,1H3,(H,22,28)(H,23,30)(H,24,25,26)
InChIKeyDMWIRBUUOALYEQ-UHFFFAOYSA-N
MW406.45 g/mol
LogP0.98
Rot. Bonds6

About 3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-[(1-ethyl-2H-pyridin-6-yl)methyl]propanamide

3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-[(1-ethyl-2H-pyridin-6-yl)methyl]propanamide (PubChem CID 18697849) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-[(1-ethyl-2H-pyridin-6-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-[(1-ethyl-2H-pyridin-6-yl)methyl]propanamide
PubChem CID18697849
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-[(1-ethyl-2H-pyridin-6-yl)methyl]propanamide
SMILESCCN1CC=CC=C1CNC(=O)CCc1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1
InChIInChI=1S/C21H22N6O3/c1-2-27-10-4-3-5-14(27)12-22-17(28)9-7-13-6-8-15-16(11-13)23-21(30)19-18(20(15)29)24-26-25-19/h3-6,8,11H,2,7,9-10,12H2,1H3,(H,22,28)(H,23,30)(H,24,25,26)
InChIKeyDMWIRBUUOALYEQ-UHFFFAOYSA-N
XLogP0.98
TPSA123.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

7-(Trifluoromethyl)-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione
CID 18697782
N-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]-4-fluorobenzenesulfonamide
CID 18937714
N-[2-(4-benzylpiperidin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-2,4-dihydrotriazolo[4,5-d][1]benzazepine-8-carboxamide
CID 67425113
N-tert-butyl-5-butyl-4-oxo-3-phenyl-6H-triazolo[1,5-a][1,4]benzodiazepine-6-carboxamide
CID 178326322
N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-2,4-dihydrotriazolo[4,5-d][1]benzazepine-8-carboxamide
CID 46842459
N-[5-(ethylcarbamoyl)-2-methylphenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide
CID 56241682
N-[5-(ethylcarbamoyl)-2-methylphenyl]-1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide
CID 56257147
N-(3-(4-(2,5-dimethylphenyl)piperazin-1-yl)propyl)-4-(4-fluorophenyl)-1H-1,2,3-triazole-5-carboxamide
CID 91624314
methyl (E)-3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)prop-2-enoate
CID 9904321
3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 15487331
7-[(E)-2-pyridin-2-ylethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione
CID 18697749
7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione
CID 18697759

Frequently Asked Questions

What is the IUPAC name of 3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-[(1-ethyl-2H-pyridin-6-yl)methyl]propanamide?
The IUPAC name of 3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-[(1-ethyl-2H-pyridin-6-yl)methyl]propanamide (CID 18697849) is 3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-[(1-ethyl-2H-pyridin-6-yl)methyl]propanamide.
What is the SMILES notation for 3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-[(1-ethyl-2H-pyridin-6-yl)methyl]propanamide?
The canonical SMILES for 3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-[(1-ethyl-2H-pyridin-6-yl)methyl]propanamide is CCN1CC=CC=C1CNC(=O)CCc1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1.
What is the InChIKey of 3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-[(1-ethyl-2H-pyridin-6-yl)methyl]propanamide?
The InChIKey is DMWIRBUUOALYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-2-27-10-4-3-5-14(27)12-22-17(28)9-7-13-6-8-15-16(11-13)23-21(30)19-18(20(15)29)24-26-25-19/h3-6,8,11H,2,7,9-10,12H2,1H3,(H,22,28)(H,23,30)(H,24,25,26).
What are the key properties of 3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-[(1-ethyl-2H-pyridin-6-yl)methyl]propanamide?
3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-[(1-ethyl-2H-pyridin-6-yl)methyl]propanamide has a molecular weight of 406.45 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-[(1-ethyl-2H-pyridin-6-yl)methyl]propanamide is sourced from PubChem (CID 18697849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).