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

C16H15ClN4O — CID 659539

IUPAC8-chloro-4-piperidin-1-ylpyrimido[4,5-b][1,4]benzoxazepine
SMILESClc1ccc2c(c1)C=Nc1c(ncnc1N1CCCCC1)O2
InChIInChI=1S/C16H15ClN4O/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/h4-5,8-10H,1-3,6-7H2
InChIKeyWEOVRRATIGZAQZ-UHFFFAOYSA-N
MW314.78 g/mol
LogP3.98
Rot. Bonds1

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

8-chloro-4-piperidin-1-ylpyrimido[4,5-b][1,4]benzoxazepine (PubChem CID 659539) has the molecular formula C16H15ClN4O and a molecular weight of 314.78 g/mol. Its IUPAC name is 8-chloro-4-piperidin-1-ylpyrimido[4,5-b][1,4]benzoxazepine.

Molecular Properties

Compound Name8-chloro-4-piperidin-1-ylpyrimido[4,5-b][1,4]benzoxazepine
PubChem CID659539
Molecular FormulaC16H15ClN4O
Molecular Weight314.78 g/mol
Exact Mass314.09
IUPAC Name8-chloro-4-piperidin-1-ylpyrimido[4,5-b][1,4]benzoxazepine
SMILESClc1ccc2c(c1)C=Nc1c(ncnc1N1CCCCC1)O2
InChIInChI=1S/C16H15ClN4O/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/h4-5,8-10H,1-3,6-7H2
InChIKeyWEOVRRATIGZAQZ-UHFFFAOYSA-N
XLogP3.98
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-piperidin-1-ylpyrimido[4,5-b][1,4]benzoxazepine?
The IUPAC name of 8-chloro-4-piperidin-1-ylpyrimido[4,5-b][1,4]benzoxazepine (CID 659539) is 8-chloro-4-piperidin-1-ylpyrimido[4,5-b][1,4]benzoxazepine.
What is the SMILES notation for 8-chloro-4-piperidin-1-ylpyrimido[4,5-b][1,4]benzoxazepine?
The canonical SMILES for 8-chloro-4-piperidin-1-ylpyrimido[4,5-b][1,4]benzoxazepine is Clc1ccc2c(c1)C=Nc1c(ncnc1N1CCCCC1)O2.
What is the InChIKey of 8-chloro-4-piperidin-1-ylpyrimido[4,5-b][1,4]benzoxazepine?
The InChIKey is WEOVRRATIGZAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O/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/h4-5,8-10H,1-3,6-7H2.
What are the key properties of 8-chloro-4-piperidin-1-ylpyrimido[4,5-b][1,4]benzoxazepine?
8-chloro-4-piperidin-1-ylpyrimido[4,5-b][1,4]benzoxazepine has a molecular weight of 314.78 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-piperidin-1-ylpyrimido[4,5-b][1,4]benzoxazepine is sourced from PubChem (CID 659539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).