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

C15H15ClN4O2 — CID 660753

IUPAC8-chloro-4-morpholin-4-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine
SMILESClc1ccc2c(c1)CNc1c(ncnc1N1CCOCC1)O2
InChIInChI=1S/C15H15ClN4O2/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
InChIKeyFZQYLHARHNRWSR-UHFFFAOYSA-N
MW318.76 g/mol
LogP2.68
Rot. Bonds1

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

8-chloro-4-morpholin-4-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine (PubChem CID 660753) has the molecular formula C15H15ClN4O2 and a molecular weight of 318.76 g/mol. Its IUPAC name is 8-chloro-4-morpholin-4-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine.

Molecular Properties

Compound Name8-chloro-4-morpholin-4-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine
PubChem CID660753
Molecular FormulaC15H15ClN4O2
Molecular Weight318.76 g/mol
Exact Mass318.09
IUPAC Name8-chloro-4-morpholin-4-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine
SMILESClc1ccc2c(c1)CNc1c(ncnc1N1CCOCC1)O2
InChIInChI=1S/C15H15ClN4O2/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
InChIKeyFZQYLHARHNRWSR-UHFFFAOYSA-N
XLogP2.68
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-morpholin-4-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine?
The IUPAC name of 8-chloro-4-morpholin-4-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine (CID 660753) is 8-chloro-4-morpholin-4-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine.
What is the SMILES notation for 8-chloro-4-morpholin-4-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine?
The canonical SMILES for 8-chloro-4-morpholin-4-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine is Clc1ccc2c(c1)CNc1c(ncnc1N1CCOCC1)O2.
What is the InChIKey of 8-chloro-4-morpholin-4-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine?
The InChIKey is FZQYLHARHNRWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O2/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-chloro-4-morpholin-4-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine?
8-chloro-4-morpholin-4-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine has a molecular weight of 318.76 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-morpholin-4-yl-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepine is sourced from PubChem (CID 660753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).