2-chloro-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]-N-pyridin-2-ylbenzamide

C27H23ClN6O3 — CID 167548226

IUPAC2-chloro-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]-N-pyridin-2-ylbenzamide
SMILESCn1ncc2c1C(=O)N(Cc1ccc(C(=O)Nc3ccccn3)c(Cl)c1)C(Cc1ccccn1)C(=O)C2
InChIInChI=1S/C27H23ClN6O3/c1-33-25-18(15-31-33)13-23(35)22(14-19-6-2-4-10-29-19)34(27(25)37)16-17-8-9-20(21(28)12-17)26(36)32-24-7-3-5-11-30-24/h2-12,15,22H,13-14,16H2,1H3,(H,30,32,36)
InChIKeyXEKJSJPIJPYQDA-UHFFFAOYSA-N
MW514.97 g/mol
LogP3.49
Rot. Bonds6

About 2-chloro-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]-N-pyridin-2-ylbenzamide

2-chloro-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]-N-pyridin-2-ylbenzamide (PubChem CID 167548226) has the molecular formula C27H23ClN6O3 and a molecular weight of 514.97 g/mol. Its IUPAC name is 2-chloro-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]-N-pyridin-2-ylbenzamide
PubChem CID167548226
Molecular FormulaC27H23ClN6O3
Molecular Weight514.97 g/mol
Exact Mass514.15
IUPAC Name2-chloro-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]-N-pyridin-2-ylbenzamide
SMILESCn1ncc2c1C(=O)N(Cc1ccc(C(=O)Nc3ccccn3)c(Cl)c1)C(Cc1ccccn1)C(=O)C2
InChIInChI=1S/C27H23ClN6O3/c1-33-25-18(15-31-33)13-23(35)22(14-19-6-2-4-10-29-19)34(27(25)37)16-17-8-9-20(21(28)12-17)26(36)32-24-7-3-5-11-30-24/h2-12,15,22H,13-14,16H2,1H3,(H,30,32,36)
InChIKeyXEKJSJPIJPYQDA-UHFFFAOYSA-N
XLogP3.49
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.97
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-chloro-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]-N-pyridin-2-ylbenzamide with MolForge

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Related Compounds

2-chloro-4-[[3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-pyridin-2-ylbenzamide
CID 167642407
2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-5-yl]methyl]-N-pyridin-2-ylbenzamide
CID 167564367
2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide
CID 167642408
2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide
CID 167644368
2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide
CID 167535435
2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide
CID 167602973
2-chloro-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methylpyrazin-2-yl)benzamide
CID 157337796
2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
CID 167666572
4-[[(6R)-2-bromo-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-2-chloro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
CID 167574796
2-chloro-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(3-fluoro-2-pyridinyl)benzamide
CID 158489276
2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydroimidazo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide
CID 166043563
2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide
CID 166043589

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 2-chloro-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]-N-pyridin-2-ylbenzamide (CID 167548226) is 2-chloro-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 2-chloro-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 2-chloro-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]-N-pyridin-2-ylbenzamide is Cn1ncc2c1C(=O)N(Cc1ccc(C(=O)Nc3ccccn3)c(Cl)c1)C(Cc1ccccn1)C(=O)C2.
What is the InChIKey of 2-chloro-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]-N-pyridin-2-ylbenzamide?
The InChIKey is XEKJSJPIJPYQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6O3/c1-33-25-18(15-31-33)13-23(35)22(14-19-6-2-4-10-29-19)34(27(25)37)16-17-8-9-20(21(28)12-17)26(36)32-24-7-3-5-11-30-24/h2-12,15,22H,13-14,16H2,1H3,(H,30,32,36).
What are the key properties of 2-chloro-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]-N-pyridin-2-ylbenzamide?
2-chloro-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]-N-pyridin-2-ylbenzamide has a molecular weight of 514.97 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 167548226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).