7-chloro-2-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-pyrazolo[3,4-c][1]benzazepine-1-carbaldehyde

C20H14ClN3O4 — CID 18358913

IUPAC7-chloro-2-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-pyrazolo[3,4-c][1]benzazepine-1-carbaldehyde
SMILESCOc1ccc(Cn2nc3c(=O)[nH]c4cc(Cl)ccc4c(=O)c3c2C=O)cc1
InChIInChI=1S/C20H14ClN3O4/c1-28-13-5-2-11(3-6-13)9-24-16(10-25)17-18(23-24)20(27)22-15-8-12(21)4-7-14(15)19(17)26/h2-8,10H,9H2,1H3,(H,22,27)
InChIKeyUQGSQTHRSXJDSE-UHFFFAOYSA-N
MW395.80 g/mol
LogP2.76
Rot. Bonds4

About 7-chloro-2-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-pyrazolo[3,4-c][1]benzazepine-1-carbaldehyde

7-chloro-2-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-pyrazolo[3,4-c][1]benzazepine-1-carbaldehyde (PubChem CID 18358913) has the molecular formula C20H14ClN3O4 and a molecular weight of 395.80 g/mol. Its IUPAC name is 7-chloro-2-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-pyrazolo[3,4-c][1]benzazepine-1-carbaldehyde.

Molecular Properties

Compound Name7-chloro-2-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-pyrazolo[3,4-c][1]benzazepine-1-carbaldehyde
PubChem CID18358913
Molecular FormulaC20H14ClN3O4
Molecular Weight395.80 g/mol
Exact Mass395.07
IUPAC Name7-chloro-2-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-pyrazolo[3,4-c][1]benzazepine-1-carbaldehyde
SMILESCOc1ccc(Cn2nc3c(=O)[nH]c4cc(Cl)ccc4c(=O)c3c2C=O)cc1
InChIInChI=1S/C20H14ClN3O4/c1-28-13-5-2-11(3-6-13)9-24-16(10-25)17-18(23-24)20(27)22-15-8-12(21)4-7-14(15)19(17)26/h2-8,10H,9H2,1H3,(H,22,27)
InChIKeyUQGSQTHRSXJDSE-UHFFFAOYSA-N
XLogP2.76
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.80
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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
1-[(4-methoxyphenyl)methyl]-7-[(E)-2-pyridin-2-ylethenyl]-5H-triazolo[4,5-c][1]benzazepine-4,10-dione
CID 18697840
7-chloro-2-[2-(4-methoxyanilino)ethyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 22006279
7-chloro-3-(3-methoxyphenyl)-2,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 22006225
8-chloro-4-iodo-3-methoxy-1H-1-benzazepine-2,5-dione
CID 18980002
sodium 7-chloro-2-(4-methoxy-2-methylphenyl)-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-olate
CID 23697239
3-[1-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-7-yl]-N'-pyridin-4-ylpropanehydrazide
CID 18697896
8-bromo-3-[(4-methoxyphenyl)methyl]-5H-pyrazolo[5,4-c]quinolin-4-one
CID 58412378
2-[(4-methoxyphenyl)methyl]pyrazole-3-carbaldehyde
CID 10330920
4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbaldehyde
CID 136922670
7-chloro-3-[2-(4-methoxyphenyl)acetyl]-1H-quinolin-2-one
CID 12002170
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 53274260

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-pyrazolo[3,4-c][1]benzazepine-1-carbaldehyde?
The IUPAC name of 7-chloro-2-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-pyrazolo[3,4-c][1]benzazepine-1-carbaldehyde (CID 18358913) is 7-chloro-2-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-pyrazolo[3,4-c][1]benzazepine-1-carbaldehyde.
What is the SMILES notation for 7-chloro-2-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-pyrazolo[3,4-c][1]benzazepine-1-carbaldehyde?
The canonical SMILES for 7-chloro-2-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-pyrazolo[3,4-c][1]benzazepine-1-carbaldehyde is COc1ccc(Cn2nc3c(=O)[nH]c4cc(Cl)ccc4c(=O)c3c2C=O)cc1.
What is the InChIKey of 7-chloro-2-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-pyrazolo[3,4-c][1]benzazepine-1-carbaldehyde?
The InChIKey is UQGSQTHRSXJDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O4/c1-28-13-5-2-11(3-6-13)9-24-16(10-25)17-18(23-24)20(27)22-15-8-12(21)4-7-14(15)19(17)26/h2-8,10H,9H2,1H3,(H,22,27).
What are the key properties of 7-chloro-2-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-pyrazolo[3,4-c][1]benzazepine-1-carbaldehyde?
7-chloro-2-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-pyrazolo[3,4-c][1]benzazepine-1-carbaldehyde has a molecular weight of 395.80 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-pyrazolo[3,4-c][1]benzazepine-1-carbaldehyde is sourced from PubChem (CID 18358913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).