4-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl-propylamino]-4-oxobutanoic acid

C18H19N5O5 — CID 18937614

IUPAC4-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl-propylamino]-4-oxobutanoic acid
SMILESCCCN(Cc1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1)C(=O)CCC(=O)O
InChIInChI=1S/C18H19N5O5/c1-2-7-23(13(24)5-6-14(25)26)9-10-3-4-11-12(8-10)19-18(28)16-15(17(11)27)20-22-21-16/h3-4,8H,2,5-7,9H2,1H3,(H,19,28)(H,25,26)(H,20,21,22)
InChIKeyFEMXRDXLMQYHBD-UHFFFAOYSA-N
MW385.38 g/mol
LogP0.76
Rot. Bonds7

About 4-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl-propylamino]-4-oxobutanoic acid

4-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl-propylamino]-4-oxobutanoic acid (PubChem CID 18937614) has the molecular formula C18H19N5O5 and a molecular weight of 385.38 g/mol. Its IUPAC name is 4-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl-propylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl-propylamino]-4-oxobutanoic acid
PubChem CID18937614
Molecular FormulaC18H19N5O5
Molecular Weight385.38 g/mol
Exact Mass385.14
IUPAC Name4-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl-propylamino]-4-oxobutanoic acid
SMILESCCCN(Cc1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1)C(=O)CCC(=O)O
InChIInChI=1S/C18H19N5O5/c1-2-7-23(13(24)5-6-14(25)26)9-10-3-4-11-12(8-10)19-18(28)16-15(17(11)27)20-22-21-16/h3-4,8H,2,5-7,9H2,1H3,(H,19,28)(H,25,26)(H,20,21,22)
InChIKeyFEMXRDXLMQYHBD-UHFFFAOYSA-N
XLogP0.76
TPSA149.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl-propylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl-propylamino]-4-oxobutanoic acid (CID 18937614) is 4-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl-propylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl-propylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl-propylamino]-4-oxobutanoic acid is CCCN(Cc1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1)C(=O)CCC(=O)O.
What is the InChIKey of 4-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl-propylamino]-4-oxobutanoic acid?
The InChIKey is FEMXRDXLMQYHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5/c1-2-7-23(13(24)5-6-14(25)26)9-10-3-4-11-12(8-10)19-18(28)16-15(17(11)27)20-22-21-16/h3-4,8H,2,5-7,9H2,1H3,(H,19,28)(H,25,26)(H,20,21,22).
What are the key properties of 4-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl-propylamino]-4-oxobutanoic acid?
4-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl-propylamino]-4-oxobutanoic acid has a molecular weight of 385.38 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,10-dioxo-2,5-dihydrotriazolo[4,5-c][1]benzazepin-7-yl)methyl-propylamino]-4-oxobutanoic acid is sourced from PubChem (CID 18937614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).