8-bromo-N-(3-fluorophenyl)pyrimido[4,5-b][1,4]benzoxazepin-4-amine

C17H10BrFN4O — CID 11292066

IUPAC8-bromo-N-(3-fluorophenyl)pyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESFc1cccc(Nc2ncnc3c2N=Cc2cc(Br)ccc2O3)c1
InChIInChI=1S/C17H10BrFN4O/c18-11-4-5-14-10(6-11)8-20-15-16(21-9-22-17(15)24-14)23-13-3-1-2-12(19)7-13/h1-9H,(H,21,22,23)
InChIKeyREMNSWHJPHBSTD-UHFFFAOYSA-N
MW385.20 g/mol
LogP4.98
Rot. Bonds2

About 8-bromo-N-(3-fluorophenyl)pyrimido[4,5-b][1,4]benzoxazepin-4-amine

8-bromo-N-(3-fluorophenyl)pyrimido[4,5-b][1,4]benzoxazepin-4-amine (PubChem CID 11292066) has the molecular formula C17H10BrFN4O and a molecular weight of 385.20 g/mol. Its IUPAC name is 8-bromo-N-(3-fluorophenyl)pyrimido[4,5-b][1,4]benzoxazepin-4-amine.

Molecular Properties

Compound Name8-bromo-N-(3-fluorophenyl)pyrimido[4,5-b][1,4]benzoxazepin-4-amine
PubChem CID11292066
Molecular FormulaC17H10BrFN4O
Molecular Weight385.20 g/mol
Exact Mass384.00
IUPAC Name8-bromo-N-(3-fluorophenyl)pyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESFc1cccc(Nc2ncnc3c2N=Cc2cc(Br)ccc2O3)c1
InChIInChI=1S/C17H10BrFN4O/c18-11-4-5-14-10(6-11)8-20-15-16(21-9-22-17(15)24-14)23-13-3-1-2-12(19)7-13/h1-9H,(H,21,22,23)
InChIKeyREMNSWHJPHBSTD-UHFFFAOYSA-N
XLogP4.98
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.20
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-(3-fluorophenyl)pyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The IUPAC name of 8-bromo-N-(3-fluorophenyl)pyrimido[4,5-b][1,4]benzoxazepin-4-amine (CID 11292066) is 8-bromo-N-(3-fluorophenyl)pyrimido[4,5-b][1,4]benzoxazepin-4-amine.
What is the SMILES notation for 8-bromo-N-(3-fluorophenyl)pyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The canonical SMILES for 8-bromo-N-(3-fluorophenyl)pyrimido[4,5-b][1,4]benzoxazepin-4-amine is Fc1cccc(Nc2ncnc3c2N=Cc2cc(Br)ccc2O3)c1.
What is the InChIKey of 8-bromo-N-(3-fluorophenyl)pyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The InChIKey is REMNSWHJPHBSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrFN4O/c18-11-4-5-14-10(6-11)8-20-15-16(21-9-22-17(15)24-14)23-13-3-1-2-12(19)7-13/h1-9H,(H,21,22,23).
What are the key properties of 8-bromo-N-(3-fluorophenyl)pyrimido[4,5-b][1,4]benzoxazepin-4-amine?
8-bromo-N-(3-fluorophenyl)pyrimido[4,5-b][1,4]benzoxazepin-4-amine has a molecular weight of 385.20 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-(3-fluorophenyl)pyrimido[4,5-b][1,4]benzoxazepin-4-amine is sourced from PubChem (CID 11292066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).