2-(3,4-dimethoxyanilino)-10-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(3,4-dimethoxyphenyl)guanidine;(4E)-7-iodo-4-(methylaminomethylidene)-1H-1-benzazepine-2,5-dione

C41H41I2N9O7 — CID 159428638

About 2-(3,4-dimethoxyanilino)-10-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(3,4-dimethoxyphenyl)guanidine;(4E)-7-iodo-4-(methylaminomethylidene)-1H-1-benzazepine-2,5-dione

2-(3,4-dimethoxyanilino)-10-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(3,4-dimethoxyphenyl)guanidine;(4E)-7-iodo-4-(methylaminomethylidene)-1H-1-benzazepine-2,5-dione (PubChem CID 159428638) has the molecular formula C41H41I2N9O7 and a molecular weight of 1025.64 g/mol. Its IUPAC name is 2-(3,4-dimethoxyanilino)-10-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(3,4-dimethoxyphenyl)guanidine;(4E)-7-iodo-4-(methylaminomethylidene)-1H-1-benzazepine-2,5-dione.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyanilino)-10-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(3,4-dimethoxyphenyl)guanidine;(4E)-7-iodo-4-(methylaminomethylidene)-1H-1-benzazepine-2,5-dione
• PubChem CID: 159428638
• Molecular Formula: C41H41I2N9O7
• Molecular Weight: 1025.64 g/mol
• Exact Mass: 1025.12
• IUPAC Name: 2-(3,4-dimethoxyanilino)-10-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(3,4-dimethoxyphenyl)guanidine;(4E)-7-iodo-4-(methylaminomethylidene)-1H-1-benzazepine-2,5-dione
• SMILES: CN/C=C1\CC(=O)Nc2ccc(I)cc2C1=O.COc1ccc(N=C(N)N)cc1OC.COc1ccc(Nc2ncc3c(n2)-c2cc(I)ccc2NC(=O)C3)cc1OC
• InChI: InChI=1S/C20H17IN4O3.C12H11IN2O2.C9H13N3O2/c1-27-16-6-4-13(9-17(16)28-2)23-20-22-10-11-7-18(26)24-15-5-3-12(21)8-14(15)19(11)25-20;1-14-6-7-4-11(16)15-10-3-2-8(13)5-9(10)12(7)17;1-13-7-4-3-6(12-9(10)11)5-8(7)14-2/h3-6,8-10H,7H2,1-2H3,(H,24,26)(H,22,23,25);2-3,5-6,14H,4H2,1H3,(H,15,16);3-5H,1-2H3,(H4,10,11,12)/b;7-6+
• InChIKey: LQRUIQYPDKSPOP-FPCGKXSPSA-N
• XLogP: 6.53
• TPSA: 226.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1025.64
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyanilino)-10-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(3,4-dimethoxyphenyl)guanidine;(4E)-7-iodo-4-(methylaminomethylidene)-1H-1-benzazepine-2,5-dione?

The IUPAC name of 2-(3,4-dimethoxyanilino)-10-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(3,4-dimethoxyphenyl)guanidine;(4E)-7-iodo-4-(methylaminomethylidene)-1H-1-benzazepine-2,5-dione (CID 159428638) is 2-(3,4-dimethoxyanilino)-10-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(3,4-dimethoxyphenyl)guanidine;(4E)-7-iodo-4-(methylaminomethylidene)-1H-1-benzazepine-2,5-dione.

What is the SMILES notation for 2-(3,4-dimethoxyanilino)-10-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(3,4-dimethoxyphenyl)guanidine;(4E)-7-iodo-4-(methylaminomethylidene)-1H-1-benzazepine-2,5-dione?

The canonical SMILES for 2-(3,4-dimethoxyanilino)-10-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(3,4-dimethoxyphenyl)guanidine;(4E)-7-iodo-4-(methylaminomethylidene)-1H-1-benzazepine-2,5-dione is CN/C=C1\CC(=O)Nc2ccc(I)cc2C1=O.COc1ccc(N=C(N)N)cc1OC.COc1ccc(Nc2ncc3c(n2)-c2cc(I)ccc2NC(=O)C3)cc1OC.

What is the InChIKey of 2-(3,4-dimethoxyanilino)-10-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(3,4-dimethoxyphenyl)guanidine;(4E)-7-iodo-4-(methylaminomethylidene)-1H-1-benzazepine-2,5-dione?

The InChIKey is LQRUIQYPDKSPOP-FPCGKXSPSA-N. The full InChI is InChI=1S/C20H17IN4O3.C12H11IN2O2.C9H13N3O2/c1-27-16-6-4-13(9-17(16)28-2)23-20-22-10-11-7-18(26)24-15-5-3-12(21)8-14(15)19(11)25-20;1-14-6-7-4-11(16)15-10-3-2-8(13)5-9(10)12(7)17;1-13-7-4-3-6(12-9(10)11)5-8(7)14-2/h3-6,8-10H,7H2,1-2H3,(H,24,26)(H,22,23,25);2-3,5-6,14H,4H2,1H3,(H,15,16);3-5H,1-2H3,(H4,10,11,12)/b;7-6+;.

What are the key properties of 2-(3,4-dimethoxyanilino)-10-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(3,4-dimethoxyphenyl)guanidine;(4E)-7-iodo-4-(methylaminomethylidene)-1H-1-benzazepine-2,5-dione?

2-(3,4-dimethoxyanilino)-10-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(3,4-dimethoxyphenyl)guanidine;(4E)-7-iodo-4-(methylaminomethylidene)-1H-1-benzazepine-2,5-dione has a molecular weight of 1025.64 g/mol, XLogP of 6.53, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyanilino)-10-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;2-(3,4-dimethoxyphenyl)guanidine;(4E)-7-iodo-4-(methylaminomethylidene)-1H-1-benzazepine-2,5-dione is sourced from PubChem (CID 159428638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).