1-[(4-methoxyphenyl)methyl]-7-[(E)-2-pyridin-2-ylethenyl]-5H-triazolo[4,5-c][1]benzazepine-4,10-dione

C25H19N5O3 — CID 18697840

IUPAC1-[(4-methoxyphenyl)methyl]-7-[(E)-2-pyridin-2-ylethenyl]-5H-triazolo[4,5-c][1]benzazepine-4,10-dione
SMILESCOc1ccc(Cn2nnc3c(=O)[nH]c4cc(/C=C/c5ccccn5)ccc4c(=O)c32)cc1
InChIInChI=1S/C25H19N5O3/c1-33-19-10-6-17(7-11-19)15-30-23-22(28-29-30)25(32)27-21-14-16(8-12-20(21)24(23)31)5-9-18-4-2-3-13-26-18/h2-14H,15H2,1H3,(H,27,32)/b9-5+
InChIKeyAWNKJGCNQDHEEZ-WEVVVXLNSA-N
MW437.46 g/mol
LogP3.26
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-7-[(E)-2-pyridin-2-ylethenyl]-5H-triazolo[4,5-c][1]benzazepine-4,10-dione

1-[(4-methoxyphenyl)methyl]-7-[(E)-2-pyridin-2-ylethenyl]-5H-triazolo[4,5-c][1]benzazepine-4,10-dione (PubChem CID 18697840) has the molecular formula C25H19N5O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-7-[(E)-2-pyridin-2-ylethenyl]-5H-triazolo[4,5-c][1]benzazepine-4,10-dione.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-7-[(E)-2-pyridin-2-ylethenyl]-5H-triazolo[4,5-c][1]benzazepine-4,10-dione
PubChem CID18697840
Molecular FormulaC25H19N5O3
Molecular Weight437.46 g/mol
Exact Mass437.15
IUPAC Name1-[(4-methoxyphenyl)methyl]-7-[(E)-2-pyridin-2-ylethenyl]-5H-triazolo[4,5-c][1]benzazepine-4,10-dione
SMILESCOc1ccc(Cn2nnc3c(=O)[nH]c4cc(/C=C/c5ccccn5)ccc4c(=O)c32)cc1
InChIInChI=1S/C25H19N5O3/c1-33-19-10-6-17(7-11-19)15-30-23-22(28-29-30)25(32)27-21-14-16(8-12-20(21)24(23)31)5-9-18-4-2-3-13-26-18/h2-14H,15H2,1H3,(H,27,32)/b9-5+
InChIKeyAWNKJGCNQDHEEZ-WEVVVXLNSA-N
XLogP3.26
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-hydroxy-1-[(4-methoxyphenyl)methyl]-5H-triazolo[4,5-c][1]benzazepine-4,10-dione
CID 18697770
3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N'-pyridin-4-ylpropanehydrazide
CID 18697896
N-[(1-ethyl-2H-pyridin-6-yl)methyl]-3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]propanamide
CID 18697894
7-chloro-2-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-pyrazolo[3,4-c][1]benzazepine-1-carbaldehyde
CID 18358913
1-[(4-methoxyphenyl)methyl]-4-phenyltetrazol-5-one
CID 16579069
3-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
CID 135719550
4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]pyridine-2-carbaldehyde
CID 121460670
8-bromo-3-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-c]quinolin-4-one
CID 58412378
2-[(Z)-2-(4-methoxyphenyl)ethenyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine
CID 92532273
6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 1171664
3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1171457
10-[(4-methoxyphenyl)methyl]pyrido[2,3-b][1,8]naphthyridin-5-one
CID 132515576

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-7-[(E)-2-pyridin-2-ylethenyl]-5H-triazolo[4,5-c][1]benzazepine-4,10-dione?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-7-[(E)-2-pyridin-2-ylethenyl]-5H-triazolo[4,5-c][1]benzazepine-4,10-dione (CID 18697840) is 1-[(4-methoxyphenyl)methyl]-7-[(E)-2-pyridin-2-ylethenyl]-5H-triazolo[4,5-c][1]benzazepine-4,10-dione.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-7-[(E)-2-pyridin-2-ylethenyl]-5H-triazolo[4,5-c][1]benzazepine-4,10-dione?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-7-[(E)-2-pyridin-2-ylethenyl]-5H-triazolo[4,5-c][1]benzazepine-4,10-dione is COc1ccc(Cn2nnc3c(=O)[nH]c4cc(/C=C/c5ccccn5)ccc4c(=O)c32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-7-[(E)-2-pyridin-2-ylethenyl]-5H-triazolo[4,5-c][1]benzazepine-4,10-dione?
The InChIKey is AWNKJGCNQDHEEZ-WEVVVXLNSA-N. The full InChI is InChI=1S/C25H19N5O3/c1-33-19-10-6-17(7-11-19)15-30-23-22(28-29-30)25(32)27-21-14-16(8-12-20(21)24(23)31)5-9-18-4-2-3-13-26-18/h2-14H,15H2,1H3,(H,27,32)/b9-5+.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-7-[(E)-2-pyridin-2-ylethenyl]-5H-triazolo[4,5-c][1]benzazepine-4,10-dione?
1-[(4-methoxyphenyl)methyl]-7-[(E)-2-pyridin-2-ylethenyl]-5H-triazolo[4,5-c][1]benzazepine-4,10-dione has a molecular weight of 437.46 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-7-[(E)-2-pyridin-2-ylethenyl]-5H-triazolo[4,5-c][1]benzazepine-4,10-dione is sourced from PubChem (CID 18697840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).