(4aS,11bS)-9-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine

C13H17NO3 — CID 70404368

IUPAC(4aS,11bS)-9-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine
SMILESCOc1ccc2c(c1)OCC[C@@H]1NCCO[C@@H]21
InChIInChI=1S/C13H17NO3/c1-15-9-2-3-10-12(8-9)16-6-4-11-13(10)17-7-5-14-11/h2-3,8,11,13-14H,4-7H2,1H3/t11-,13-/m0/s1
InChIKeyILSRDQSTEYWAKS-AAEUAGOBSA-N
MW235.28 g/mol
LogP1.51
Rot. Bonds1

About (4aS,11bS)-9-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine

(4aS,11bS)-9-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine (PubChem CID 70404368) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (4aS,11bS)-9-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,11bS)-9-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine
PubChem CID70404368
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(4aS,11bS)-9-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine
SMILESCOc1ccc2c(c1)OCC[C@@H]1NCCO[C@@H]21
InChIInChI=1S/C13H17NO3/c1-15-9-2-3-10-12(8-9)16-6-4-11-13(10)17-7-5-14-11/h2-3,8,11,13-14H,4-7H2,1H3/t11-,13-/m0/s1
InChIKeyILSRDQSTEYWAKS-AAEUAGOBSA-N
XLogP1.51
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

10-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride
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(2R,7R)-3,10,14,16-tetraoxa-6-azatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),11,13(17)-triene
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CID 58613157
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CID 97161642
6-methoxy-2,3-dihydro-1-benzofuran-3-ol
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Frequently Asked Questions

What is the IUPAC name of (4aS,11bS)-9-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine?
The IUPAC name of (4aS,11bS)-9-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine (CID 70404368) is (4aS,11bS)-9-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine.
What is the SMILES notation for (4aS,11bS)-9-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine?
The canonical SMILES for (4aS,11bS)-9-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine is COc1ccc2c(c1)OCC[C@@H]1NCCO[C@@H]21.
What is the InChIKey of (4aS,11bS)-9-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine?
The InChIKey is ILSRDQSTEYWAKS-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H17NO3/c1-15-9-2-3-10-12(8-9)16-6-4-11-13(10)17-7-5-14-11/h2-3,8,11,13-14H,4-7H2,1H3/t11-,13-/m0/s1.
What are the key properties of (4aS,11bS)-9-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine?
(4aS,11bS)-9-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine has a molecular weight of 235.28 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,11bS)-9-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine is sourced from PubChem (CID 70404368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).