(6aS)-1-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepine

C13H17NO2 — CID 71049810

IUPAC(6aS)-1-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepine
SMILESCOc1cccc2c1CN1CCC[C@H]1CO2
InChIInChI=1S/C13H17NO2/c1-15-12-5-2-6-13-11(12)8-14-7-3-4-10(14)9-16-13/h2,5-6,10H,3-4,7-9H2,1H3/t10-/m0/s1
InChIKeyQIMHIJLQPLGDRS-JTQLQIEISA-N
MW219.28 g/mol
LogP2.05
Rot. Bonds1

About (6aS)-1-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepine

(6aS)-1-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepine (PubChem CID 71049810) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (6aS)-1-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepine.

Molecular Properties

Compound Name(6aS)-1-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepine
PubChem CID71049810
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(6aS)-1-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepine
SMILESCOc1cccc2c1CN1CCC[C@H]1CO2
InChIInChI=1S/C13H17NO2/c1-15-12-5-2-6-13-11(12)8-14-7-3-4-10(14)9-16-13/h2,5-6,10H,3-4,7-9H2,1H3/t10-/m0/s1
InChIKeyQIMHIJLQPLGDRS-JTQLQIEISA-N
XLogP2.05
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6aS)-1-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepine?
The IUPAC name of (6aS)-1-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepine (CID 71049810) is (6aS)-1-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepine.
What is the SMILES notation for (6aS)-1-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepine?
The canonical SMILES for (6aS)-1-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepine is COc1cccc2c1CN1CCC[C@H]1CO2.
What is the InChIKey of (6aS)-1-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepine?
The InChIKey is QIMHIJLQPLGDRS-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17NO2/c1-15-12-5-2-6-13-11(12)8-14-7-3-4-10(14)9-16-13/h2,5-6,10H,3-4,7-9H2,1H3/t10-/m0/s1.
What are the key properties of (6aS)-1-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepine?
(6aS)-1-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepine has a molecular weight of 219.28 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-1-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepine is sourced from PubChem (CID 71049810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).