3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N'-pyridin-4-ylpropanehydrazide

C26H23N7O4 — CID 18697896

IUPAC3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N'-pyridin-4-ylpropanehydrazide
SMILESCOc1ccc(Cn2nnc3c(=O)[nH]c4cc(CCC(=O)NNc5ccncc5)ccc4c(=O)c32)cc1
InChIInChI=1S/C26H23N7O4/c1-37-19-6-2-17(3-7-19)15-33-24-23(31-32-33)26(36)28-21-14-16(4-8-20(21)25(24)35)5-9-22(34)30-29-18-10-12-27-13-11-18/h2-4,6-8,10-14H,5,9,15H2,1H3,(H,27,29)(H,28,36)(H,30,34)
InChIKeyHNHYIXZJFSQUBH-UHFFFAOYSA-N
MW497.52 g/mol
LogP2.16
Rot. Bonds8

About 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N'-pyridin-4-ylpropanehydrazide

3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N'-pyridin-4-ylpropanehydrazide (PubChem CID 18697896) has the molecular formula C26H23N7O4 and a molecular weight of 497.52 g/mol. Its IUPAC name is 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N'-pyridin-4-ylpropanehydrazide.

Molecular Properties

Compound Name3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N'-pyridin-4-ylpropanehydrazide
PubChem CID18697896
Molecular FormulaC26H23N7O4
Molecular Weight497.52 g/mol
Exact Mass497.18
IUPAC Name3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N'-pyridin-4-ylpropanehydrazide
SMILESCOc1ccc(Cn2nnc3c(=O)[nH]c4cc(CCC(=O)NNc5ccncc5)ccc4c(=O)c32)cc1
InChIInChI=1S/C26H23N7O4/c1-37-19-6-2-17(3-7-19)15-33-24-23(31-32-33)26(36)28-21-14-16(4-8-20(21)25(24)35)5-9-22(34)30-29-18-10-12-27-13-11-18/h2-4,6-8,10-14H,5,9,15H2,1H3,(H,27,29)(H,28,36)(H,30,34)
InChIKeyHNHYIXZJFSQUBH-UHFFFAOYSA-N
XLogP2.16
TPSA143.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-1-[(4-methoxyphenyl)methyl]-5H-triazolo[4,5-c][1]benzazepine-4,10-dione
CID 18697770
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
1-[(4-methoxyphenyl)methyl]-7-[(E)-2-pyridin-2-ylethenyl]-5H-triazolo[4,5-c][1]benzazepine-4,10-dione
CID 18697840
3-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
CID 135719550
7-chloro-2-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-pyrazolo[3,4-c][1]benzazepine-1-carbaldehyde
CID 18358913
3-(4-methoxyphenyl)-N-[3-(2-methylpropyl)-4-oxo-1,2,3-benzotriazin-6-yl]propanamide
CID 75489118
2-(4-methoxyphenyl)-N-pyridin-4-ylacetamide
CID 4228325
3-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 39089240
N-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-7-methyltriazolo[4,5-d]pyridazin-4-amine
CID 23609066
8-bromo-3-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-c]quinolin-4-one
CID 58412378
methyl N-[3-(4-methoxyphenyl)propanoylamino]carbamate
CID 14922045
N-(1-benzyl-5-methylpyrazol-3-yl)-3-(4-methoxyphenyl)propanamide
CID 17052773

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N'-pyridin-4-ylpropanehydrazide?
The IUPAC name of 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N'-pyridin-4-ylpropanehydrazide (CID 18697896) is 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N'-pyridin-4-ylpropanehydrazide.
What is the SMILES notation for 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N'-pyridin-4-ylpropanehydrazide?
The canonical SMILES for 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N'-pyridin-4-ylpropanehydrazide is COc1ccc(Cn2nnc3c(=O)[nH]c4cc(CCC(=O)NNc5ccncc5)ccc4c(=O)c32)cc1.
What is the InChIKey of 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N'-pyridin-4-ylpropanehydrazide?
The InChIKey is HNHYIXZJFSQUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O4/c1-37-19-6-2-17(3-7-19)15-33-24-23(31-32-33)26(36)28-21-14-16(4-8-20(21)25(24)35)5-9-22(34)30-29-18-10-12-27-13-11-18/h2-4,6-8,10-14H,5,9,15H2,1H3,(H,27,29)(H,28,36)(H,30,34).
What are the key properties of 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N'-pyridin-4-ylpropanehydrazide?
3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N'-pyridin-4-ylpropanehydrazide has a molecular weight of 497.52 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N'-pyridin-4-ylpropanehydrazide is sourced from PubChem (CID 18697896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).