[7-(2-fluoro-6-methoxyphenyl)-9-methoxy-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-(6-oxo-1,7-diazaspiro[4.4]nonan-7-yl)phenyl]azanium

C33H32FN6O3+ — CID 143138074

About [7-(2-fluoro-6-methoxyphenyl)-9-methoxy-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-(6-oxo-1,7-diazaspiro[4.4]nonan-7-yl)phenyl]azanium

[7-(2-fluoro-6-methoxyphenyl)-9-methoxy-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-(6-oxo-1,7-diazaspiro[4.4]nonan-7-yl)phenyl]azanium (PubChem CID 143138074) has the molecular formula C33H32FN6O3+ and a molecular weight of 579.66 g/mol. Its IUPAC name is [7-(2-fluoro-6-methoxyphenyl)-9-methoxy-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-(6-oxo-1,7-diazaspiro[4.4]nonan-7-yl)phenyl]azanium.

Molecular Properties

• Compound Name: [7-(2-fluoro-6-methoxyphenyl)-9-methoxy-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-(6-oxo-1,7-diazaspiro[4.4]nonan-7-yl)phenyl]azanium
• PubChem CID: 143138074
• Molecular Formula: C33H32FN6O3+
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.25
• IUPAC Name: [7-(2-fluoro-6-methoxyphenyl)-9-methoxy-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-(6-oxo-1,7-diazaspiro[4.4]nonan-7-yl)phenyl]azanium
• SMILES: COc1ccc2c(c1)C(c1c(F)cccc1OC)=NCc1cnc([NH2+]c3cccc(N4CCC5(CCCN5)C4=O)c3)nc1-2
• InChI: InChI=1S/C33H31FN6O3/c1-42-23-10-11-24-25(17-23)30(28-26(34)8-4-9-27(28)43-2)35-18-20-19-36-32(39-29(20)24)38-21-6-3-7-22(16-21)40-15-13-33(31(40)41)12-5-14-37-33/h3-4,6-11,16-17,19,37H,5,12-15,18H2,1-2H3,(H,36,38,39)/p+1
• InChIKey: PSSONIFMGYLJDG-UHFFFAOYSA-O
• XLogP: 4.04
• TPSA: 105.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-(2-fluoro-6-methoxyphenyl)-9-methoxy-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-(6-oxo-1,7-diazaspiro[4.4]nonan-7-yl)phenyl]azanium?

The IUPAC name of [7-(2-fluoro-6-methoxyphenyl)-9-methoxy-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-(6-oxo-1,7-diazaspiro[4.4]nonan-7-yl)phenyl]azanium (CID 143138074) is [7-(2-fluoro-6-methoxyphenyl)-9-methoxy-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-(6-oxo-1,7-diazaspiro[4.4]nonan-7-yl)phenyl]azanium.

What is the SMILES notation for [7-(2-fluoro-6-methoxyphenyl)-9-methoxy-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-(6-oxo-1,7-diazaspiro[4.4]nonan-7-yl)phenyl]azanium?

The canonical SMILES for [7-(2-fluoro-6-methoxyphenyl)-9-methoxy-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-(6-oxo-1,7-diazaspiro[4.4]nonan-7-yl)phenyl]azanium is COc1ccc2c(c1)C(c1c(F)cccc1OC)=NCc1cnc([NH2+]c3cccc(N4CCC5(CCCN5)C4=O)c3)nc1-2.

What is the InChIKey of [7-(2-fluoro-6-methoxyphenyl)-9-methoxy-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-(6-oxo-1,7-diazaspiro[4.4]nonan-7-yl)phenyl]azanium?

The InChIKey is PSSONIFMGYLJDG-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H31FN6O3/c1-42-23-10-11-24-25(17-23)30(28-26(34)8-4-9-27(28)43-2)35-18-20-19-36-32(39-29(20)24)38-21-6-3-7-22(16-21)40-15-13-33(31(40)41)12-5-14-37-33/h3-4,6-11,16-17,19,37H,5,12-15,18H2,1-2H3,(H,36,38,39)/p+1.

What are the key properties of [7-(2-fluoro-6-methoxyphenyl)-9-methoxy-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-(6-oxo-1,7-diazaspiro[4.4]nonan-7-yl)phenyl]azanium?

[7-(2-fluoro-6-methoxyphenyl)-9-methoxy-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-(6-oxo-1,7-diazaspiro[4.4]nonan-7-yl)phenyl]azanium has a molecular weight of 579.66 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(2-fluoro-6-methoxyphenyl)-9-methoxy-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-(6-oxo-1,7-diazaspiro[4.4]nonan-7-yl)phenyl]azanium is sourced from PubChem (CID 143138074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).