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

C15H13ClN4O2 — CID 658248

IUPAC8-chloro-4-morpholin-4-ylpyrimido[4,5-b][1,4]benzoxazepine
SMILESClc1ccc2c(c1)C=Nc1c(ncnc1N1CCOCC1)O2
InChIInChI=1S/C15H13ClN4O2/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
InChIKeyHULDEQIBEVXFQD-UHFFFAOYSA-N
MW316.75 g/mol
LogP2.82
Rot. Bonds1

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

8-chloro-4-morpholin-4-ylpyrimido[4,5-b][1,4]benzoxazepine (PubChem CID 658248) has the molecular formula C15H13ClN4O2 and a molecular weight of 316.75 g/mol. Its IUPAC name is 8-chloro-4-morpholin-4-ylpyrimido[4,5-b][1,4]benzoxazepine.

Molecular Properties

Compound Name8-chloro-4-morpholin-4-ylpyrimido[4,5-b][1,4]benzoxazepine
PubChem CID658248
Molecular FormulaC15H13ClN4O2
Molecular Weight316.75 g/mol
Exact Mass316.07
IUPAC Name8-chloro-4-morpholin-4-ylpyrimido[4,5-b][1,4]benzoxazepine
SMILESClc1ccc2c(c1)C=Nc1c(ncnc1N1CCOCC1)O2
InChIInChI=1S/C15H13ClN4O2/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
InChIKeyHULDEQIBEVXFQD-UHFFFAOYSA-N
XLogP2.82
TPSA59.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-Bromo-4-morpholinobenzo[f]pyrimido[4,5-b][1,4]oxazepine
CID 658391
8-Chloro-4-piperidin-1-ylpyrimido[4,5-b][1,4]benzoxazepine
CID 659539
8-Chloro-4-(4-morpholinyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine
CID 660753
2-(4-Chloro-2-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazinyl)ethan-1-one
CID 2169689
N-benzyl-8-chloropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 947522
4-(4-Morpholinyl)pyrimido[4,5-b][1,4]benzoxazepine
CID 900081
4-[6-(4-Chlorophenoxy)pyrimidin-4-yl]morpholine
CID 24715702
Pyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 13404544
N-[(4-chlorophenyl)methyl]-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 11337241
6-(3-Chloro-4-fluorophenyl)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 91260155
4-[4-(2-Methoxyethyl)piperazin-1-yl]-6-(2-methylphenoxy)pyrimidine
CID 24716942
4-[6-(4-Chloro-3-methylphenoxy)pyrimidin-4-yl]morpholine
CID 46133613

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-morpholin-4-ylpyrimido[4,5-b][1,4]benzoxazepine?
The IUPAC name of 8-chloro-4-morpholin-4-ylpyrimido[4,5-b][1,4]benzoxazepine (CID 658248) is 8-chloro-4-morpholin-4-ylpyrimido[4,5-b][1,4]benzoxazepine.
What is the SMILES notation for 8-chloro-4-morpholin-4-ylpyrimido[4,5-b][1,4]benzoxazepine?
The canonical SMILES for 8-chloro-4-morpholin-4-ylpyrimido[4,5-b][1,4]benzoxazepine is Clc1ccc2c(c1)C=Nc1c(ncnc1N1CCOCC1)O2.
What is the InChIKey of 8-chloro-4-morpholin-4-ylpyrimido[4,5-b][1,4]benzoxazepine?
The InChIKey is HULDEQIBEVXFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2/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-chloro-4-morpholin-4-ylpyrimido[4,5-b][1,4]benzoxazepine?
8-chloro-4-morpholin-4-ylpyrimido[4,5-b][1,4]benzoxazepine has a molecular weight of 316.75 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-morpholin-4-ylpyrimido[4,5-b][1,4]benzoxazepine is sourced from PubChem (CID 658248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).