2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide

C26H22ClN7O4 — CID 166043594

IUPAC2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(CN3C(=O)c4[nH]ncc4NC(=O)C3Cc3ccccn3)cc2Cl)nc1
InChIInChI=1S/C26H22ClN7O4/c1-38-17-6-8-22(29-12-17)32-24(35)18-7-5-15(10-19(18)27)14-34-21(11-16-4-2-3-9-28-16)25(36)31-20-13-30-33-23(20)26(34)37/h2-10,12-13,21H,11,14H2,1H3,(H,30,33)(H,31,36)(H,29,32,35)
InChIKeyRFHYXJGOMHXZNF-UHFFFAOYSA-N
MW531.96 g/mol
LogP3.32
Rot. Bonds7

About 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide

2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide (PubChem CID 166043594) has the molecular formula C26H22ClN7O4 and a molecular weight of 531.96 g/mol. Its IUPAC name is 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide.

Molecular Properties

Compound Name2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide
PubChem CID166043594
Molecular FormulaC26H22ClN7O4
Molecular Weight531.96 g/mol
Exact Mass531.14
IUPAC Name2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(CN3C(=O)c4[nH]ncc4NC(=O)C3Cc3ccccn3)cc2Cl)nc1
InChIInChI=1S/C26H22ClN7O4/c1-38-17-6-8-22(29-12-17)32-24(35)18-7-5-15(10-19(18)27)14-34-21(11-16-4-2-3-9-28-16)25(36)31-20-13-30-33-23(20)26(34)37/h2-10,12-13,21H,11,14H2,1H3,(H,30,33)(H,31,36)(H,29,32,35)
InChIKeyRFHYXJGOMHXZNF-UHFFFAOYSA-N
XLogP3.32
TPSA142.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.96
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide?
The IUPAC name of 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide (CID 166043594) is 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide.
What is the SMILES notation for 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide?
The canonical SMILES for 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide is COc1ccc(NC(=O)c2ccc(CN3C(=O)c4[nH]ncc4NC(=O)C3Cc3ccccn3)cc2Cl)nc1.
What is the InChIKey of 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide?
The InChIKey is RFHYXJGOMHXZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN7O4/c1-38-17-6-8-22(29-12-17)32-24(35)18-7-5-15(10-19(18)27)14-34-21(11-16-4-2-3-9-28-16)25(36)31-20-13-30-33-23(20)26(34)37/h2-10,12-13,21H,11,14H2,1H3,(H,30,33)(H,31,36)(H,29,32,35).
What are the key properties of 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide?
2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide has a molecular weight of 531.96 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]-N-(5-methoxy-2-pyridinyl)benzamide is sourced from PubChem (CID 166043594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).