8-bromo-4-morpholin-4-ylpyrimido[4,5-b][1,4]benzoxazepine

C15H13BrN4O2 — CID 658391

IUPAC8-bromo-4-morpholin-4-ylpyrimido[4,5-b][1,4]benzoxazepine
SMILESBrc1ccc2c(c1)C=Nc1c(ncnc1N1CCOCC1)O2
InChIInChI=1S/C15H13BrN4O2/c16-11-1-2-12-10(7-11)8-17-13-14(18-9-19-15(13)22-12)20-3-5-21-6-4-20/h1-2,7-9H,3-6H2
InChIKeyQNCPJESVQVNRDH-UHFFFAOYSA-N
MW361.20 g/mol
LogP2.93
Rot. Bonds1

About 8-bromo-4-morpholin-4-ylpyrimido[4,5-b][1,4]benzoxazepine

8-bromo-4-morpholin-4-ylpyrimido[4,5-b][1,4]benzoxazepine (PubChem CID 658391) has the molecular formula C15H13BrN4O2 and a molecular weight of 361.20 g/mol. Its IUPAC name is 8-bromo-4-morpholin-4-ylpyrimido[4,5-b][1,4]benzoxazepine.

Molecular Properties

Compound Name8-bromo-4-morpholin-4-ylpyrimido[4,5-b][1,4]benzoxazepine
PubChem CID658391
Molecular FormulaC15H13BrN4O2
Molecular Weight361.20 g/mol
Exact Mass360.02
IUPAC Name8-bromo-4-morpholin-4-ylpyrimido[4,5-b][1,4]benzoxazepine
SMILESBrc1ccc2c(c1)C=Nc1c(ncnc1N1CCOCC1)O2
InChIInChI=1S/C15H13BrN4O2/c16-11-1-2-12-10(7-11)8-17-13-14(18-9-19-15(13)22-12)20-3-5-21-6-4-20/h1-2,7-9H,3-6H2
InChIKeyQNCPJESVQVNRDH-UHFFFAOYSA-N
XLogP2.93
TPSA59.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-bromo-N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 11293802
8-Chloro-4-(4-morpholinyl)pyrimido[4,5-b][1,4]benzoxazepine
CID 658248
8-Bromo-4-piperidin-1-ylpyrimido[4,5-b][1,4]benzoxazepine
CID 658364
8-Bromo-4-(4-morpholinyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine
CID 660973
8-bromo-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 11245620
N-benzyl-N-(8-bromo-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-yl)amine
CID 11303620
4-(4-Morpholinyl)pyrimido[4,5-b][1,4]benzoxazepine
CID 900081
Pyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 13404544
8-bromo-N-(3-fluorophenyl)pyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 11292066
8-bromo-N-(3-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 11406554
8-Bromo-4-(1-piperidinyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine
CID 1208305
6-(4-bromophenoxy)-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5-diamine
CID 19153838

Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-morpholin-4-ylpyrimido[4,5-b][1,4]benzoxazepine?
The IUPAC name of 8-bromo-4-morpholin-4-ylpyrimido[4,5-b][1,4]benzoxazepine (CID 658391) is 8-bromo-4-morpholin-4-ylpyrimido[4,5-b][1,4]benzoxazepine.
What is the SMILES notation for 8-bromo-4-morpholin-4-ylpyrimido[4,5-b][1,4]benzoxazepine?
The canonical SMILES for 8-bromo-4-morpholin-4-ylpyrimido[4,5-b][1,4]benzoxazepine is Brc1ccc2c(c1)C=Nc1c(ncnc1N1CCOCC1)O2.
What is the InChIKey of 8-bromo-4-morpholin-4-ylpyrimido[4,5-b][1,4]benzoxazepine?
The InChIKey is QNCPJESVQVNRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O2/c16-11-1-2-12-10(7-11)8-17-13-14(18-9-19-15(13)22-12)20-3-5-21-6-4-20/h1-2,7-9H,3-6H2.
What are the key properties of 8-bromo-4-morpholin-4-ylpyrimido[4,5-b][1,4]benzoxazepine?
8-bromo-4-morpholin-4-ylpyrimido[4,5-b][1,4]benzoxazepine has a molecular weight of 361.20 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-morpholin-4-ylpyrimido[4,5-b][1,4]benzoxazepine is sourced from PubChem (CID 658391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).