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

C27H24ClN7O4 — CID 164916603

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

2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[(6R)-1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide (PubChem CID 164916603) has the molecular formula C27H24ClN7O4 and a molecular weight of 545.99 g/mol. Its IUPAC name is 2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[(6R)-1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[(6R)-1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide
• PubChem CID: 164916603
• Molecular Formula: C27H24ClN7O4
• Molecular Weight: 545.99 g/mol
• Exact Mass: 545.16
• IUPAC Name: 2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[(6R)-1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide
• SMILES: COc1ccnc(NC(=O)c2ccc(CN3C(=O)c4c(cnn4C)NC(=O)[C@H]3Cc3ccccn3)cc2Cl)c1
• InChI: InChI=1S/C27H24ClN7O4/c1-34-24-21(14-31-34)32-26(37)22(12-17-5-3-4-9-29-17)35(27(24)38)15-16-6-7-19(20(28)11-16)25(36)33-23-13-18(39-2)8-10-30-23/h3-11,13-14,22H,12,15H2,1-2H3,(H,32,37)(H,30,33,36)/t22-/m1/s1
• InChIKey: ICOAASVUOAVNSD-JOCHJYFZSA-N
• XLogP: 3.33
• TPSA: 131.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.99
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[(6R)-1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide?

The IUPAC name of 2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[(6R)-1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide (CID 164916603) is 2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[(6R)-1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide.

What is the SMILES notation for 2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[(6R)-1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide?

The canonical SMILES for 2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[(6R)-1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide is COc1ccnc(NC(=O)c2ccc(CN3C(=O)c4c(cnn4C)NC(=O)[C@H]3Cc3ccccn3)cc2Cl)c1.

What is the InChIKey of 2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[(6R)-1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide?

The InChIKey is ICOAASVUOAVNSD-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H24ClN7O4/c1-34-24-21(14-31-34)32-26(37)22(12-17-5-3-4-9-29-17)35(27(24)38)15-16-6-7-19(20(28)11-16)25(36)33-23-13-18(39-2)8-10-30-23/h3-11,13-14,22H,12,15H2,1-2H3,(H,32,37)(H,30,33,36)/t22-/m1/s1.

What are the key properties of 2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[(6R)-1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide?

2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[(6R)-1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide has a molecular weight of 545.99 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(4-methoxy-2-pyridinyl)-4-[[(6R)-1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[4,5-e][1,4]diazepin-7-yl]methyl]benzamide is sourced from PubChem (CID 164916603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).