8-bromo-N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine

C17H12Br2N4O — CID 11293802

IUPAC8-bromo-N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESBrc1cccc(Nc2ncnc3c2NCc2cc(Br)ccc2O3)c1
InChIInChI=1S/C17H12Br2N4O/c18-11-2-1-3-13(7-11)23-16-15-17(22-9-21-16)24-14-5-4-12(19)6-10(14)8-20-15/h1-7,9,20H,8H2,(H,21,22,23)
InChIKeyGACPHRAIWYJVFZ-UHFFFAOYSA-N
MW448.12 g/mol
LogP5.46
Rot. Bonds2

About 8-bromo-N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine

8-bromo-N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (PubChem CID 11293802) has the molecular formula C17H12Br2N4O and a molecular weight of 448.12 g/mol. Its IUPAC name is 8-bromo-N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.

Molecular Properties

Compound Name8-bromo-N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
PubChem CID11293802
Molecular FormulaC17H12Br2N4O
Molecular Weight448.12 g/mol
Exact Mass445.94
IUPAC Name8-bromo-N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESBrc1cccc(Nc2ncnc3c2NCc2cc(Br)ccc2O3)c1
InChIInChI=1S/C17H12Br2N4O/c18-11-2-1-3-13(7-11)23-16-15-17(22-9-21-16)24-14-5-4-12(19)6-10(14)8-20-15/h1-7,9,20H,8H2,(H,21,22,23)
InChIKeyGACPHRAIWYJVFZ-UHFFFAOYSA-N
XLogP5.46
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.12
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-bromo-N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine 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 8-bromo-N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The IUPAC name of 8-bromo-N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (CID 11293802) is 8-bromo-N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.
What is the SMILES notation for 8-bromo-N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The canonical SMILES for 8-bromo-N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is Brc1cccc(Nc2ncnc3c2NCc2cc(Br)ccc2O3)c1.
What is the InChIKey of 8-bromo-N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The InChIKey is GACPHRAIWYJVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2N4O/c18-11-2-1-3-13(7-11)23-16-15-17(22-9-21-16)24-14-5-4-12(19)6-10(14)8-20-15/h1-7,9,20H,8H2,(H,21,22,23).
What are the key properties of 8-bromo-N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
8-bromo-N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine has a molecular weight of 448.12 g/mol, XLogP of 5.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is sourced from PubChem (CID 11293802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).