7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione

C18H13N5O2 — CID 18697759

IUPAC7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione
SMILESCc1cccc(/C=C/c2ccc3c(=O)c4n[nH]nc4c(=O)[nH]c3c2)n1
InChIInChI=1S/C18H13N5O2/c1-10-3-2-4-12(19-10)7-5-11-6-8-13-14(9-11)20-18(25)16-15(17(13)24)21-23-22-16/h2-9H,1H3,(H,20,25)(H,21,22,23)/b7-5+
InChIKeyAZWODTNPXFFQFK-FNORWQNLSA-N
MW331.34 g/mol
LogP2.03
Rot. Bonds2

About 7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione

7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione (PubChem CID 18697759) has the molecular formula C18H13N5O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione.

Molecular Properties

Compound Name7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione
PubChem CID18697759
Molecular FormulaC18H13N5O2
Molecular Weight331.34 g/mol
Exact Mass331.11
IUPAC Name7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione
SMILESCc1cccc(/C=C/c2ccc3c(=O)c4n[nH]nc4c(=O)[nH]c3c2)n1
InChIInChI=1S/C18H13N5O2/c1-10-3-2-4-12(19-10)7-5-11-6-8-13-14(9-11)20-18(25)16-15(17(13)24)21-23-22-16/h2-9H,1H3,(H,20,25)(H,21,22,23)/b7-5+
InChIKeyAZWODTNPXFFQFK-FNORWQNLSA-N
XLogP2.03
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione?
The IUPAC name of 7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione (CID 18697759) is 7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione.
What is the SMILES notation for 7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione?
The canonical SMILES for 7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione is Cc1cccc(/C=C/c2ccc3c(=O)c4n[nH]nc4c(=O)[nH]c3c2)n1.
What is the InChIKey of 7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione?
The InChIKey is AZWODTNPXFFQFK-FNORWQNLSA-N. The full InChI is InChI=1S/C18H13N5O2/c1-10-3-2-4-12(19-10)7-5-11-6-8-13-14(9-11)20-18(25)16-15(17(13)24)21-23-22-16/h2-9H,1H3,(H,20,25)(H,21,22,23)/b7-5+.
What are the key properties of 7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione?
7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione has a molecular weight of 331.34 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-2,5-dihydrotriazolo[4,5-c][1]benzazepine-4,10-dione is sourced from PubChem (CID 18697759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).