9-chloro-2-(4-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C18H12ClIN4O — CID 56946588

IUPAC9-chloro-2-(4-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESO=C1Cc2cnc(Nc3ccc(I)cc3)nc2-c2ccc(Cl)cc2N1
InChIInChI=1S/C18H12ClIN4O/c19-11-1-6-14-15(8-11)23-16(25)7-10-9-21-18(24-17(10)14)22-13-4-2-12(20)3-5-13/h1-6,8-9H,7H2,(H,23,25)(H,21,22,24)
InChIKeyRQVFWSSKGKZGCU-UHFFFAOYSA-N
MW462.68 g/mol
LogP4.64
Rot. Bonds2

About 9-chloro-2-(4-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

9-chloro-2-(4-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 56946588) has the molecular formula C18H12ClIN4O and a molecular weight of 462.68 g/mol. Its IUPAC name is 9-chloro-2-(4-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name9-chloro-2-(4-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID56946588
Molecular FormulaC18H12ClIN4O
Molecular Weight462.68 g/mol
Exact Mass461.97
IUPAC Name9-chloro-2-(4-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESO=C1Cc2cnc(Nc3ccc(I)cc3)nc2-c2ccc(Cl)cc2N1
InChIInChI=1S/C18H12ClIN4O/c19-11-1-6-14-15(8-11)23-16(25)7-10-9-21-18(24-17(10)14)22-13-4-2-12(20)3-5-13/h1-6,8-9H,7H2,(H,23,25)(H,21,22,24)
InChIKeyRQVFWSSKGKZGCU-UHFFFAOYSA-N
XLogP4.64
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.68
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-chloro-2-(4-iodoanilino)-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 9-chloro-2-(4-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 9-chloro-2-(4-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 56946588) is 9-chloro-2-(4-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 9-chloro-2-(4-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 9-chloro-2-(4-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is O=C1Cc2cnc(Nc3ccc(I)cc3)nc2-c2ccc(Cl)cc2N1.
What is the InChIKey of 9-chloro-2-(4-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is RQVFWSSKGKZGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClIN4O/c19-11-1-6-14-15(8-11)23-16(25)7-10-9-21-18(24-17(10)14)22-13-4-2-12(20)3-5-13/h1-6,8-9H,7H2,(H,23,25)(H,21,22,24).
What are the key properties of 9-chloro-2-(4-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
9-chloro-2-(4-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 462.68 g/mol, XLogP of 4.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-(4-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 56946588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).