4-methyl-2-[[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]methyl]pentanoic acid

C21H27N3O4 — CID 120528458

About 4-methyl-2-[[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]methyl]pentanoic acid

4-methyl-2-[[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]methyl]pentanoic acid (PubChem CID 120528458) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 4-methyl-2-[[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]methyl]pentanoic acid.

Molecular Properties

• Compound Name: 4-methyl-2-[[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]methyl]pentanoic acid
• PubChem CID: 120528458
• Molecular Formula: C21H27N3O4
• Molecular Weight: 385.46 g/mol
• Exact Mass: 385.20
• IUPAC Name: 4-methyl-2-[[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]methyl]pentanoic acid
• SMILES: CC(C)CC(CNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)C(=O)O
• InChI: InChI=1S/C21H27N3O4/c1-13(2)10-15(21(27)28)12-22-19(25)14-7-8-16-17(11-14)23-18-6-4-3-5-9-24(18)20(16)26/h7-8,11,13,15H,3-6,9-10,12H2,1-2H3,(H,22,25)(H,27,28)
• InChIKey: BGVGOGUPEPRDBG-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.46
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]methyl]pentanoic acid?

The IUPAC name of 4-methyl-2-[[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]methyl]pentanoic acid (CID 120528458) is 4-methyl-2-[[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]methyl]pentanoic acid.

What is the SMILES notation for 4-methyl-2-[[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]methyl]pentanoic acid?

The canonical SMILES for 4-methyl-2-[[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]methyl]pentanoic acid is CC(C)CC(CNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)C(=O)O.

What is the InChIKey of 4-methyl-2-[[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]methyl]pentanoic acid?

The InChIKey is BGVGOGUPEPRDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-13(2)10-15(21(27)28)12-22-19(25)14-7-8-16-17(11-14)23-18-6-4-3-5-9-24(18)20(16)26/h7-8,11,13,15H,3-6,9-10,12H2,1-2H3,(H,22,25)(H,27,28).

What are the key properties of 4-methyl-2-[[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]methyl]pentanoic acid?

4-methyl-2-[[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]methyl]pentanoic acid has a molecular weight of 385.46 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-[[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]methyl]pentanoic acid is sourced from PubChem (CID 120528458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).