N-benzyl-N-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]acetamide

C20H17N5O3 — CID 18937612

IUPACN-benzyl-N-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]acetamide
SMILESCC(=O)N(Cc1ccccc1)Cc1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1
InChIInChI=1S/C20H17N5O3/c1-12(26)25(10-13-5-3-2-4-6-13)11-14-7-8-15-16(9-14)21-20(28)18-17(19(15)27)22-24-23-18/h2-9H,10-11H2,1H3,(H,21,28)(H,22,23,24)
InChIKeyRPOKGOJFXWINPZ-UHFFFAOYSA-N
MW375.39 g/mol
LogP1.71
Rot. Bonds4

About N-benzyl-N-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]acetamide

N-benzyl-N-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]acetamide (PubChem CID 18937612) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is N-benzyl-N-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]acetamide
PubChem CID18937612
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC NameN-benzyl-N-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]acetamide
SMILESCC(=O)N(Cc1ccccc1)Cc1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1
InChIInChI=1S/C20H17N5O3/c1-12(26)25(10-13-5-3-2-4-6-13)11-14-7-8-15-16(9-14)21-20(28)18-17(19(15)27)22-24-23-18/h2-9H,10-11H2,1H3,(H,21,28)(H,22,23,24)
InChIKeyRPOKGOJFXWINPZ-UHFFFAOYSA-N
XLogP1.71
TPSA111.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]acetamide?
The IUPAC name of N-benzyl-N-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]acetamide (CID 18937612) is N-benzyl-N-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-N-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-N-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]acetamide is CC(=O)N(Cc1ccccc1)Cc1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1.
What is the InChIKey of N-benzyl-N-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]acetamide?
The InChIKey is RPOKGOJFXWINPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-12(26)25(10-13-5-3-2-4-6-13)11-14-7-8-15-16(9-14)21-20(28)18-17(19(15)27)22-24-23-18/h2-9H,10-11H2,1H3,(H,21,28)(H,22,23,24).
What are the key properties of N-benzyl-N-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]acetamide?
N-benzyl-N-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]acetamide has a molecular weight of 375.39 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl]acetamide is sourced from PubChem (CID 18937612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).