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

C19H16N6O3 — CID 15487331

IUPAC3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-(pyridin-2-ylmethyl)propanamide
SMILESO=C(CCc1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1)NCc1ccccn1
InChIInChI=1S/C19H16N6O3/c26-15(21-10-12-3-1-2-8-20-12)7-5-11-4-6-13-14(9-11)22-19(28)17-16(18(13)27)23-25-24-17/h1-4,6,8-9H,5,7,10H2,(H,21,26)(H,22,28)(H,23,24,25)
InChIKeyHDDGTUNTMJPWEP-UHFFFAOYSA-N
MW376.38 g/mol
LogP0.80
Rot. Bonds5

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

3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 15487331) has the molecular formula C19H16N6O3 and a molecular weight of 376.38 g/mol. Its IUPAC name is 3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-(pyridin-2-ylmethyl)propanamide
PubChem CID15487331
Molecular FormulaC19H16N6O3
Molecular Weight376.38 g/mol
Exact Mass376.13
IUPAC Name3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-(pyridin-2-ylmethyl)propanamide
SMILESO=C(CCc1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1)NCc1ccccn1
InChIInChI=1S/C19H16N6O3/c26-15(21-10-12-3-1-2-8-20-12)7-5-11-4-6-13-14(9-11)22-19(28)17-16(18(13)27)23-25-24-17/h1-4,6,8-9H,5,7,10H2,(H,21,26)(H,22,28)(H,23,24,25)
InChIKeyHDDGTUNTMJPWEP-UHFFFAOYSA-N
XLogP0.80
TPSA133.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 50.80
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-(pyridin-2-ylmethyl)propanamide?
The IUPAC name of 3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-(pyridin-2-ylmethyl)propanamide (CID 15487331) is 3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-(pyridin-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-(pyridin-2-ylmethyl)propanamide?
The canonical SMILES for 3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-(pyridin-2-ylmethyl)propanamide is O=C(CCc1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1)NCc1ccccn1.
What is the InChIKey of 3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-(pyridin-2-ylmethyl)propanamide?
The InChIKey is HDDGTUNTMJPWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O3/c26-15(21-10-12-3-1-2-8-20-12)7-5-11-4-6-13-14(9-11)22-19(28)17-16(18(13)27)23-25-24-17/h1-4,6,8-9H,5,7,10H2,(H,21,26)(H,22,28)(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-(pyridin-2-ylmethyl)propanamide?
3-(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 376.38 g/mol, XLogP of 0.80, 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-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 15487331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).