7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione

C22H19N5O3 — CID 18697903

IUPAC7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione
SMILESO=C(CCc1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1)N1CCc2ccccc2C1
InChIInChI=1S/C22H19N5O3/c28-18(27-10-9-14-3-1-2-4-15(14)12-27)8-6-13-5-7-16-17(11-13)23-22(30)20-19(21(16)29)24-26-25-20/h1-5,7,11H,6,8-10,12H2,(H,23,30)(H,24,25,26)
InChIKeyVIVAEFWMWPVIIQ-UHFFFAOYSA-N
MW401.43 g/mol
LogP1.68
Rot. Bonds3

About 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione

7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione (PubChem CID 18697903) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione.

Molecular Properties

Compound Name7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione
PubChem CID18697903
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Name7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione
SMILESO=C(CCc1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1)N1CCc2ccccc2C1
InChIInChI=1S/C22H19N5O3/c28-18(27-10-9-14-3-1-2-4-15(14)12-27)8-6-13-5-7-16-17(11-13)23-22(30)20-19(21(16)29)24-26-25-20/h1-5,7,11H,6,8-10,12H2,(H,23,30)(H,24,25,26)
InChIKeyVIVAEFWMWPVIIQ-UHFFFAOYSA-N
XLogP1.68
TPSA111.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione?
The IUPAC name of 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione (CID 18697903) is 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione.
What is the SMILES notation for 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione?
The canonical SMILES for 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione is O=C(CCc1ccc2c(=O)c3n[nH]nc3c(=O)[nH]c2c1)N1CCc2ccccc2C1.
What is the InChIKey of 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione?
The InChIKey is VIVAEFWMWPVIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c28-18(27-10-9-14-3-1-2-4-15(14)12-27)8-6-13-5-7-16-17(11-13)23-22(30)20-19(21(16)29)24-26-25-20/h1-5,7,11H,6,8-10,12H2,(H,23,30)(H,24,25,26).
What are the key properties of 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione?
7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione has a molecular weight of 401.43 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione is sourced from PubChem (CID 18697903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).