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

C17H19N3O4 — CID 119351395

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

3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]propanoic acid (PubChem CID 119351395) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]propanoic acid
• PubChem CID: 119351395
• Molecular Formula: C17H19N3O4
• Molecular Weight: 329.36 g/mol
• Exact Mass: 329.14
• IUPAC Name: 3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
• InChI: InChI=1S/C17H19N3O4/c21-15(22)7-8-18-16(23)11-5-6-12-13(10-11)19-14-4-2-1-3-9-20(14)17(12)24/h5-6,10H,1-4,7-9H2,(H,18,23)(H,21,22)
• InChIKey: KMHOGDYXQZNMBI-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.36
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]propanoic acid (CID 119351395) is 3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]propanoic acid.

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

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

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

The InChIKey is KMHOGDYXQZNMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c21-15(22)7-8-18-16(23)11-5-6-12-13(10-11)19-14-4-2-1-3-9-20(14)17(12)24/h5-6,10H,1-4,7-9H2,(H,18,23)(H,21,22).

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

3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]propanoic acid has a molecular weight of 329.36 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119351395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).