[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]azanium

C32H33ClFN6O2+ — CID 143137959

About [9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]azanium

[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]azanium (PubChem CID 143137959) has the molecular formula C32H33ClFN6O2+ and a molecular weight of 588.11 g/mol. Its IUPAC name is [9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]azanium.

Molecular Properties

• Compound Name: [9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]azanium
• PubChem CID: 143137959
• Molecular Formula: C32H33ClFN6O2+
• Molecular Weight: 588.11 g/mol
• Exact Mass: 587.23
• IUPAC Name: [9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]azanium
• SMILES: COc1cccc(F)c1C1=NCc2cnc([NH2+]c3cccc(C(=O)N(C)CCCN(C)C)c3)nc2-c2ccc(Cl)cc21
• InChI: InChI=1S/C32H32ClFN6O2/c1-39(2)14-7-15-40(3)31(41)20-8-5-9-23(16-20)37-32-36-19-21-18-35-30(28-26(34)10-6-11-27(28)42-4)25-17-22(33)12-13-24(25)29(21)38-32/h5-6,8-13,16-17,19H,7,14-15,18H2,1-4H3,(H,36,37,38)/p+1
• InChIKey: NZHHZQXOBAOWFS-UHFFFAOYSA-O
• XLogP: 4.85
• TPSA: 87.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.11
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]azanium?

The IUPAC name of [9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]azanium (CID 143137959) is [9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]azanium.

What is the SMILES notation for [9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]azanium?

The canonical SMILES for [9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]azanium is COc1cccc(F)c1C1=NCc2cnc([NH2+]c3cccc(C(=O)N(C)CCCN(C)C)c3)nc2-c2ccc(Cl)cc21.

What is the InChIKey of [9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]azanium?

The InChIKey is NZHHZQXOBAOWFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H32ClFN6O2/c1-39(2)14-7-15-40(3)31(41)20-8-5-9-23(16-20)37-32-36-19-21-18-35-30(28-26(34)10-6-11-27(28)42-4)25-17-22(33)12-13-24(25)29(21)38-32/h5-6,8-13,16-17,19H,7,14-15,18H2,1-4H3,(H,36,37,38)/p+1.

What are the key properties of [9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]azanium?

[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]azanium has a molecular weight of 588.11 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]azanium is sourced from PubChem (CID 143137959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).