[9-chloro-7-[2-fluoro-6-(methylidene-λ3-iodanyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-chloro-4-[4-methyl-4-(methylamino)piperidine-1-carbonyl]phenyl]azanium

C33H31Cl2FIN6O+ — CID 146986446

About [9-chloro-7-[2-fluoro-6-(methylidene-λ3-iodanyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-chloro-4-[4-methyl-4-(methylamino)piperidine-1-carbonyl]phenyl]azanium

[9-chloro-7-[2-fluoro-6-(methylidene-λ3-iodanyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-chloro-4-[4-methyl-4-(methylamino)piperidine-1-carbonyl]phenyl]azanium (PubChem CID 146986446) has the molecular formula C33H31Cl2FIN6O+ and a molecular weight of 744.46 g/mol. Its IUPAC name is [9-chloro-7-[2-fluoro-6-(methylidene-λ3-iodanyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-chloro-4-[4-methyl-4-(methylamino)piperidine-1-carbonyl]phenyl]azanium.

Molecular Properties

• Compound Name: [9-chloro-7-[2-fluoro-6-(methylidene-λ3-iodanyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-chloro-4-[4-methyl-4-(methylamino)piperidine-1-carbonyl]phenyl]azanium
• PubChem CID: 146986446
• Molecular Formula: C33H31Cl2FIN6O+
• Molecular Weight: 744.46 g/mol
• Exact Mass: 743.10
• IUPAC Name: [9-chloro-7-[2-fluoro-6-(methylidene-λ3-iodanyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-chloro-4-[4-methyl-4-(methylamino)piperidine-1-carbonyl]phenyl]azanium
• SMILES: C=Ic1cccc(F)c1C1=NCc2cnc([NH2+]c3ccc(C(=O)N4CCC(C)(NC)CC4)c(Cl)c3)nc2-c2ccc(Cl)cc21
• InChI: InChI=1S/C33H30Cl2FIN6O/c1-33(38-3)11-13-43(14-12-33)31(44)23-10-8-21(16-25(23)35)41-32-40-18-19-17-39-30(28-26(36)5-4-6-27(28)37-2)24-15-20(34)7-9-22(24)29(19)42-32/h4-10,15-16,18,38H,2,11-14,17H2,1,3H3,(H,40,41,42)/p+1
• InChIKey: APIQDOSKASRMFN-UHFFFAOYSA-O
• XLogP: 6.25
• TPSA: 87.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.46
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [9-chloro-7-[2-fluoro-6-(methylidene-λ3-iodanyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-chloro-4-[4-methyl-4-(methylamino)piperidine-1-carbonyl]phenyl]azanium?

The IUPAC name of [9-chloro-7-[2-fluoro-6-(methylidene-λ3-iodanyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-chloro-4-[4-methyl-4-(methylamino)piperidine-1-carbonyl]phenyl]azanium (CID 146986446) is [9-chloro-7-[2-fluoro-6-(methylidene-λ3-iodanyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-chloro-4-[4-methyl-4-(methylamino)piperidine-1-carbonyl]phenyl]azanium.

What is the SMILES notation for [9-chloro-7-[2-fluoro-6-(methylidene-λ3-iodanyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-chloro-4-[4-methyl-4-(methylamino)piperidine-1-carbonyl]phenyl]azanium?

The canonical SMILES for [9-chloro-7-[2-fluoro-6-(methylidene-λ3-iodanyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-chloro-4-[4-methyl-4-(methylamino)piperidine-1-carbonyl]phenyl]azanium is C=Ic1cccc(F)c1C1=NCc2cnc([NH2+]c3ccc(C(=O)N4CCC(C)(NC)CC4)c(Cl)c3)nc2-c2ccc(Cl)cc21.

What is the InChIKey of [9-chloro-7-[2-fluoro-6-(methylidene-λ3-iodanyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-chloro-4-[4-methyl-4-(methylamino)piperidine-1-carbonyl]phenyl]azanium?

The InChIKey is APIQDOSKASRMFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H30Cl2FIN6O/c1-33(38-3)11-13-43(14-12-33)31(44)23-10-8-21(16-25(23)35)41-32-40-18-19-17-39-30(28-26(36)5-4-6-27(28)37-2)24-15-20(34)7-9-22(24)29(19)42-32/h4-10,15-16,18,38H,2,11-14,17H2,1,3H3,(H,40,41,42)/p+1.

What are the key properties of [9-chloro-7-[2-fluoro-6-(methylidene-λ3-iodanyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-chloro-4-[4-methyl-4-(methylamino)piperidine-1-carbonyl]phenyl]azanium?

[9-chloro-7-[2-fluoro-6-(methylidene-λ3-iodanyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-chloro-4-[4-methyl-4-(methylamino)piperidine-1-carbonyl]phenyl]azanium has a molecular weight of 744.46 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [9-chloro-7-[2-fluoro-6-(methylidene-λ3-iodanyl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-[3-chloro-4-[4-methyl-4-(methylamino)piperidine-1-carbonyl]phenyl]azanium is sourced from PubChem (CID 146986446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).