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

C20H20N6O3 — CID 18697846

IUPAC3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-[(1-methyl-2H-pyridin-6-yl)methyl]propanamide
SMILESCN1CC=CC=C1CNC(=O)CCc1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1
InChIInChI=1S/C20H20N6O3/c1-26-9-3-2-4-13(26)11-21-16(27)8-6-12-5-7-14-15(10-12)22-20(29)18-17(19(14)28)23-25-24-18/h2-5,7,10H,6,8-9,11H2,1H3,(H,21,27)(H,22,29)(H,23,24,25)
InChIKeyZCHRYPSGNBYMCC-UHFFFAOYSA-N
MW392.42 g/mol
LogP0.59
Rot. Bonds5

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

3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-[(1-methyl-2H-pyridin-6-yl)methyl]propanamide (PubChem CID 18697846) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is 3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-[(1-methyl-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-methyl-2H-pyridin-6-yl)methyl]propanamide
PubChem CID18697846
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-[(1-methyl-2H-pyridin-6-yl)methyl]propanamide
SMILESCN1CC=CC=C1CNC(=O)CCc1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1
InChIInChI=1S/C20H20N6O3/c1-26-9-3-2-4-13(26)11-21-16(27)8-6-12-5-7-14-15(10-12)22-20(29)18-17(19(14)28)23-25-24-18/h2-5,7,10H,6,8-9,11H2,1H3,(H,21,27)(H,22,29)(H,23,24,25)
InChIKeyZCHRYPSGNBYMCC-UHFFFAOYSA-N
XLogP0.59
TPSA123.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-methyl-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-methyl-2H-pyridin-6-yl)methyl]propanamide (CID 18697846) is 3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-[(1-methyl-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-methyl-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-methyl-2H-pyridin-6-yl)methyl]propanamide is CN1CC=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-methyl-2H-pyridin-6-yl)methyl]propanamide?
The InChIKey is ZCHRYPSGNBYMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3/c1-26-9-3-2-4-13(26)11-21-16(27)8-6-12-5-7-14-15(10-12)22-20(29)18-17(19(14)28)23-25-24-18/h2-5,7,10H,6,8-9,11H2,1H3,(H,21,27)(H,22,29)(H,23,24,25).
What are the key properties of 3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-[(1-methyl-2H-pyridin-6-yl)methyl]propanamide?
3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-[(1-methyl-2H-pyridin-6-yl)methyl]propanamide has a molecular weight of 392.42 g/mol, XLogP of 0.59, 5 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-methyl-2H-pyridin-6-yl)methyl]propanamide is sourced from PubChem (CID 18697846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).