methyl 2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate

C22H20N4O3 — CID 91558706

About methyl 2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate

methyl 2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate (PubChem CID 91558706) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is methyl 2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
• PubChem CID: 91558706
• Molecular Formula: C22H20N4O3
• Molecular Weight: 388.43 g/mol
• Exact Mass: 388.15
• IUPAC Name: methyl 2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
• SMILES: COC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(Nc3ccnc(C)c3)cc1N2
• InChI: InChI=1S/C22H20N4O3/c1-13-9-16(7-8-23-13)24-15-4-5-17-19(12-15)25-18-6-3-14(11-21(27)29-2)10-20(18)26-22(17)28/h3-10,12,25H,11H2,1-2H3,(H,23,24)(H,26,28)
• InChIKey: ZUERAQRSTWZVPI-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.43
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate?

The IUPAC name of methyl 2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate (CID 91558706) is methyl 2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate.

What is the SMILES notation for methyl 2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate?

The canonical SMILES for methyl 2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate is COC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(Nc3ccnc(C)c3)cc1N2.

What is the InChIKey of methyl 2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate?

The InChIKey is ZUERAQRSTWZVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-13-9-16(7-8-23-13)24-15-4-5-17-19(12-15)25-18-6-3-14(11-21(27)29-2)10-20(18)26-22(17)28/h3-10,12,25H,11H2,1-2H3,(H,23,24)(H,26,28).

What are the key properties of methyl 2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate?

methyl 2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate has a molecular weight of 388.43 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate is sourced from PubChem (CID 91558706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).