[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl acetate

C22H26BrN3O3 — CID 67609722

IUPAC[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl acetate
SMILESCC(=O)OCc1nc2c(c(N3CCOc4ccc(Br)cc4C3)n1)CC(C)(C)CC2
InChIInChI=1S/C22H26BrN3O3/c1-14(27)29-13-20-24-18-6-7-22(2,3)11-17(18)21(25-20)26-8-9-28-19-5-4-16(23)10-15(19)12-26/h4-5,10H,6-9,11-13H2,1-3H3
InChIKeyGLXOBOSGVJYGIJ-UHFFFAOYSA-N
MW460.37 g/mol
LogP4.22
Rot. Bonds3

About [4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl acetate

[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl acetate (PubChem CID 67609722) has the molecular formula C22H26BrN3O3 and a molecular weight of 460.37 g/mol. Its IUPAC name is [4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl acetate.

Molecular Properties

Compound Name[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl acetate
PubChem CID67609722
Molecular FormulaC22H26BrN3O3
Molecular Weight460.37 g/mol
Exact Mass459.12
IUPAC Name[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl acetate
SMILESCC(=O)OCc1nc2c(c(N3CCOc4ccc(Br)cc4C3)n1)CC(C)(C)CC2
InChIInChI=1S/C22H26BrN3O3/c1-14(27)29-13-20-24-18-6-7-22(2,3)11-17(18)21(25-20)26-8-9-28-19-5-4-16(23)10-15(19)12-26/h4-5,10H,6-9,11-13H2,1-3H3
InChIKeyGLXOBOSGVJYGIJ-UHFFFAOYSA-N
XLogP4.22
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl acetate 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 [4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl acetate?
The IUPAC name of [4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl acetate (CID 67609722) is [4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl acetate.
What is the SMILES notation for [4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl acetate?
The canonical SMILES for [4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl acetate is CC(=O)OCc1nc2c(c(N3CCOc4ccc(Br)cc4C3)n1)CC(C)(C)CC2.
What is the InChIKey of [4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl acetate?
The InChIKey is GLXOBOSGVJYGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O3/c1-14(27)29-13-20-24-18-6-7-22(2,3)11-17(18)21(25-20)26-8-9-28-19-5-4-16(23)10-15(19)12-26/h4-5,10H,6-9,11-13H2,1-3H3.
What are the key properties of [4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl acetate?
[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl acetate has a molecular weight of 460.37 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]methyl acetate is sourced from PubChem (CID 67609722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).