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

C18H19N3O4 — CID 120530412

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

1-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]cyclopropane-1-carboxylic acid (PubChem CID 120530412) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 1-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]cyclopropane-1-carboxylic acid
• PubChem CID: 120530412
• Molecular Formula: C18H19N3O4
• Molecular Weight: 341.37 g/mol
• Exact Mass: 341.14
• IUPAC Name: 1-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]cyclopropane-1-carboxylic acid
• SMILES: O=C(NC1(C(=O)O)CC1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
• InChI: InChI=1S/C18H19N3O4/c22-15(20-18(7-8-18)17(24)25)11-5-6-12-13(10-11)19-14-4-2-1-3-9-21(14)16(12)23/h5-6,10H,1-4,7-9H2,(H,20,22)(H,24,25)
• InChIKey: XDQMUQOZZIJKBC-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.37
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]cyclopropane-1-carboxylic acid (CID 120530412) is 1-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]cyclopropane-1-carboxylic acid is O=C(NC1(C(=O)O)CC1)c1ccc2c(=O)n3c(nc2c1)CCCCC3.

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

The InChIKey is XDQMUQOZZIJKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c22-15(20-18(7-8-18)17(24)25)11-5-6-12-13(10-11)19-14-4-2-1-3-9-21(14)16(12)23/h5-6,10H,1-4,7-9H2,(H,20,22)(H,24,25).

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

1-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]cyclopropane-1-carboxylic acid has a molecular weight of 341.37 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 120530412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).