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

C16H17BrN4O — CID 1208305

IUPAC8-bromo-4-piperidin-1-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine
SMILESBrc1ccc2c(c1)CNc1c(ncnc1N1CCCCC1)O2
InChIInChI=1S/C16H17BrN4O/c17-12-4-5-13-11(8-12)9-18-14-15(19-10-20-16(14)22-13)21-6-2-1-3-7-21/h4-5,8,10,18H,1-3,6-7,9H2
InChIKeyWHZTZNGGTZKVJL-UHFFFAOYSA-N
MW361.24 g/mol
LogP3.95
Rot. Bonds1

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

8-bromo-4-piperidin-1-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine (PubChem CID 1208305) has the molecular formula C16H17BrN4O and a molecular weight of 361.24 g/mol. Its IUPAC name is 8-bromo-4-piperidin-1-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine.

Molecular Properties

Compound Name8-bromo-4-piperidin-1-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine
PubChem CID1208305
Molecular FormulaC16H17BrN4O
Molecular Weight361.24 g/mol
Exact Mass360.06
IUPAC Name8-bromo-4-piperidin-1-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine
SMILESBrc1ccc2c(c1)CNc1c(ncnc1N1CCCCC1)O2
InChIInChI=1S/C16H17BrN4O/c17-12-4-5-13-11(8-12)9-18-14-15(19-10-20-16(14)22-13)21-6-2-1-3-7-21/h4-5,8,10,18H,1-3,6-7,9H2
InChIKeyWHZTZNGGTZKVJL-UHFFFAOYSA-N
XLogP3.95
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-piperidin-1-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine?
The IUPAC name of 8-bromo-4-piperidin-1-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine (CID 1208305) is 8-bromo-4-piperidin-1-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine.
What is the SMILES notation for 8-bromo-4-piperidin-1-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine?
The canonical SMILES for 8-bromo-4-piperidin-1-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine is Brc1ccc2c(c1)CNc1c(ncnc1N1CCCCC1)O2.
What is the InChIKey of 8-bromo-4-piperidin-1-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine?
The InChIKey is WHZTZNGGTZKVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O/c17-12-4-5-13-11(8-12)9-18-14-15(19-10-20-16(14)22-13)21-6-2-1-3-7-21/h4-5,8,10,18H,1-3,6-7,9H2.
What are the key properties of 8-bromo-4-piperidin-1-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine?
8-bromo-4-piperidin-1-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine has a molecular weight of 361.24 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-piperidin-1-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine is sourced from PubChem (CID 1208305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).