2-(3,4-dimethoxyanilino)-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C20H17IN4O3 — CID 56946380

IUPAC2-(3,4-dimethoxyanilino)-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCOc1ccc(Nc2ncc3c(n2)-c2ccc(I)cc2NC(=O)C3)cc1OC
InChIInChI=1S/C20H17IN4O3/c1-27-16-6-4-13(9-17(16)28-2)23-20-22-10-11-7-18(26)24-15-8-12(21)3-5-14(15)19(11)25-20/h3-6,8-10H,7H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeySYEIAEYQBUCQFE-UHFFFAOYSA-N
MW488.29 g/mol
LogP4.00
Rot. Bonds4

About 2-(3,4-dimethoxyanilino)-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

2-(3,4-dimethoxyanilino)-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 56946380) has the molecular formula C20H17IN4O3 and a molecular weight of 488.29 g/mol. Its IUPAC name is 2-(3,4-dimethoxyanilino)-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyanilino)-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID56946380
Molecular FormulaC20H17IN4O3
Molecular Weight488.29 g/mol
Exact Mass488.03
IUPAC Name2-(3,4-dimethoxyanilino)-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCOc1ccc(Nc2ncc3c(n2)-c2ccc(I)cc2NC(=O)C3)cc1OC
InChIInChI=1S/C20H17IN4O3/c1-27-16-6-4-13(9-17(16)28-2)23-20-22-10-11-7-18(26)24-15-8-12(21)3-5-14(15)19(11)25-20/h3-6,8-10H,7H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeySYEIAEYQBUCQFE-UHFFFAOYSA-N
XLogP4.00
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.29
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3,4-dimethoxyanilino)-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyanilino)-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-(3,4-dimethoxyanilino)-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 56946380) is 2-(3,4-dimethoxyanilino)-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-(3,4-dimethoxyanilino)-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-(3,4-dimethoxyanilino)-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is COc1ccc(Nc2ncc3c(n2)-c2ccc(I)cc2NC(=O)C3)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyanilino)-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is SYEIAEYQBUCQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17IN4O3/c1-27-16-6-4-13(9-17(16)28-2)23-20-22-10-11-7-18(26)24-15-8-12(21)3-5-14(15)19(11)25-20/h3-6,8-10H,7H2,1-2H3,(H,24,26)(H,22,23,25).
What are the key properties of 2-(3,4-dimethoxyanilino)-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-(3,4-dimethoxyanilino)-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 488.29 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyanilino)-9-iodo-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 56946380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).