9-methoxy-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzoxazepine

C13H17NO3 — CID 71049794

IUPAC9-methoxy-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzoxazepine
SMILESCOc1ccc2c(c1)CN1CCOCC1CO2
InChIInChI=1S/C13H17NO3/c1-15-12-2-3-13-10(6-12)7-14-4-5-16-8-11(14)9-17-13/h2-3,6,11H,4-5,7-9H2,1H3
InChIKeyAVWGMQFWFIUIFJ-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.29
Rot. Bonds1

About 9-methoxy-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzoxazepine

9-methoxy-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzoxazepine (PubChem CID 71049794) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 9-methoxy-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzoxazepine.

Molecular Properties

Compound Name9-methoxy-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzoxazepine
PubChem CID71049794
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name9-methoxy-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzoxazepine
SMILESCOc1ccc2c(c1)CN1CCOCC1CO2
InChIInChI=1S/C13H17NO3/c1-15-12-2-3-13-10(6-12)7-14-4-5-16-8-11(14)9-17-13/h2-3,6,11H,4-5,7-9H2,1H3
InChIKeyAVWGMQFWFIUIFJ-UHFFFAOYSA-N
XLogP1.29
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzoxazepine?
The IUPAC name of 9-methoxy-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzoxazepine (CID 71049794) is 9-methoxy-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzoxazepine.
What is the SMILES notation for 9-methoxy-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzoxazepine?
The canonical SMILES for 9-methoxy-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzoxazepine is COc1ccc2c(c1)CN1CCOCC1CO2.
What is the InChIKey of 9-methoxy-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzoxazepine?
The InChIKey is AVWGMQFWFIUIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-15-12-2-3-13-10(6-12)7-14-4-5-16-8-11(14)9-17-13/h2-3,6,11H,4-5,7-9H2,1H3.
What are the key properties of 9-methoxy-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzoxazepine?
9-methoxy-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzoxazepine has a molecular weight of 235.28 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-1,2,4,4a,5,11-hexahydro-[1,4]oxazino[3,4-c][1,4]benzoxazepine is sourced from PubChem (CID 71049794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).