8-bromo-4-morpholin-4-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine

C15H15BrN4O2 — CID 660973

IUPAC8-bromo-4-morpholin-4-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine
SMILESBrc1ccc2c(c1)CNc1c(ncnc1N1CCOCC1)O2
InChIInChI=1S/C15H15BrN4O2/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/h1-2,7,9,17H,3-6,8H2
InChIKeyHCUSXUPJNXCNJY-UHFFFAOYSA-N
MW363.22 g/mol
LogP2.79
Rot. Bonds1

About 8-bromo-4-morpholin-4-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine

8-bromo-4-morpholin-4-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine (PubChem CID 660973) has the molecular formula C15H15BrN4O2 and a molecular weight of 363.22 g/mol. Its IUPAC name is 8-bromo-4-morpholin-4-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine.

Molecular Properties

Compound Name8-bromo-4-morpholin-4-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine
PubChem CID660973
Molecular FormulaC15H15BrN4O2
Molecular Weight363.22 g/mol
Exact Mass362.04
IUPAC Name8-bromo-4-morpholin-4-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine
SMILESBrc1ccc2c(c1)CNc1c(ncnc1N1CCOCC1)O2
InChIInChI=1S/C15H15BrN4O2/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/h1-2,7,9,17H,3-6,8H2
InChIKeyHCUSXUPJNXCNJY-UHFFFAOYSA-N
XLogP2.79
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.22
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-Bromo-4-morpholinobenzo[f]pyrimido[4,5-b][1,4]oxazepine
CID 658391
N-benzylpyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 659753
8-bromo-N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 11293802
N-(3-bromophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 11486373
6-(4-bromophenyl)-6,7-dihydro-5H-pyrimido[4,5-b][1,4]oxazin-4-amine
CID 58909690
8-Chloro-4-(4-morpholinyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine
CID 660753
8-Bromo-4-piperidin-1-ylpyrimido[4,5-b][1,4]benzoxazepine
CID 658364
N-(3-bromophenyl)-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 11165103
Benzyl-(8-fluoro-10,11-dihydro-5-oxa-2,4,11-triaza-dibenzo[a,d]cyclohepten-1-yl)-amine
CID 11232492
8-bromo-N-phenyl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 11245620
N-(3-bromophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 11291617
N-benzyl-N-(8-bromo-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-yl)amine
CID 11303620

Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-morpholin-4-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine?
The IUPAC name of 8-bromo-4-morpholin-4-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine (CID 660973) is 8-bromo-4-morpholin-4-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine.
What is the SMILES notation for 8-bromo-4-morpholin-4-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine?
The canonical SMILES for 8-bromo-4-morpholin-4-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine is Brc1ccc2c(c1)CNc1c(ncnc1N1CCOCC1)O2.
What is the InChIKey of 8-bromo-4-morpholin-4-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine?
The InChIKey is HCUSXUPJNXCNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O2/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/h1-2,7,9,17H,3-6,8H2.
What are the key properties of 8-bromo-4-morpholin-4-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine?
8-bromo-4-morpholin-4-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine has a molecular weight of 363.22 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-morpholin-4-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine is sourced from PubChem (CID 660973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).