10-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride

C13H18ClNO3 — CID 21296361

IUPAC10-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride
SMILESCOc1ccc2c(c1)C1OCCNC1CCO2.Cl
InChIInChI=1S/C13H17NO3.ClH/c1-15-9-2-3-12-10(8-9)13-11(4-6-16-12)14-5-7-17-13;/h2-3,8,11,13-14H,4-7H2,1H3;1H
InChIKeyCJDWATWUYYYXBV-UHFFFAOYSA-N
MW271.74 g/mol
LogP1.93
Rot. Bonds1

About 10-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride

10-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride (PubChem CID 21296361) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 10-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride.

Molecular Properties

Compound Name10-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride
PubChem CID21296361
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name10-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride
SMILESCOc1ccc2c(c1)C1OCCNC1CCO2.Cl
InChIInChI=1S/C13H17NO3.ClH/c1-15-9-2-3-12-10(8-9)13-11(4-6-16-12)14-5-7-17-13;/h2-3,8,11,13-14H,4-7H2,1H3;1H
InChIKeyCJDWATWUYYYXBV-UHFFFAOYSA-N
XLogP1.93
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride?
The IUPAC name of 10-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride (CID 21296361) is 10-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride.
What is the SMILES notation for 10-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride?
The canonical SMILES for 10-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride is COc1ccc2c(c1)C1OCCNC1CCO2.Cl.
What is the InChIKey of 10-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride?
The InChIKey is CJDWATWUYYYXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3.ClH/c1-15-9-2-3-12-10(8-9)13-11(4-6-16-12)14-5-7-17-13;/h2-3,8,11,13-14H,4-7H2,1H3;1H.
What are the key properties of 10-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride?
10-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride has a molecular weight of 271.74 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride is sourced from PubChem (CID 21296361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).